Showing NP-Card for Streptocidin A (NP0003779)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:56:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:47:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003779 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Streptocidin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Streptocidin A is found in Streptomyces sp. It was first documented in 2001 (PMID: 11480887). Based on a literature review very few articles have been published on 3-[(3S,6R,9S,12S,15S,18S,21S,24S,27R,32aS)-21-(3-aminopropyl)-27-benzyl-1,4,7,10,13,16,19,22,25-nonahydroxy-9-[(C-hydroxycarbonimidoyl)methyl]-15-[(4-hydroxyphenyl)methyl]-6-[(1H-indol-3-yl)methyl]-3,24-bis(2-methylpropyl)-28-oxo-18-(propan-2-yl)-3H,6H,9H,12H,15H,18H,21H,24H,27H,28H,30H,31H,32H,32aH-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28-decaazacyclotriacontan-12-yl]propanimidic acid (PMID: 26389497) (PMID: 26389486) (PMID: 26389480) (PMID: 26389479). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0003779 (Streptocidin A)
Mrv1652307012117483D
182187 0 0 0 0 999 V2000
-5.7727 -3.0644 4.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9273 -2.0819 2.8336 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6993 -0.9324 3.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5666 -1.8416 2.3228 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4282 -0.9100 1.1420 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9144 0.3992 1.4951 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4066 1.4534 0.7249 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6567 1.7634 0.8192 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7035 2.3416 -0.2430 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2706 2.0438 -1.6457 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5284 2.9636 -2.5898 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9818 2.7919 -4.0216 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4170 3.1174 -4.0219 N 0 0 2 0 0 0 0 0 0 0 0 0
-5.1849 3.7029 0.0495 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5401 4.8059 0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8137 5.1105 1.7778 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5739 5.7404 -0.0823 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2861 6.7672 -0.9559 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3498 7.7279 -1.6065 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2122 7.5923 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4965 5.1055 -0.7923 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3016 4.6229 -0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9621 3.4120 -0.4800 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4114 5.4317 0.5594 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1546 6.8287 0.1133 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8138 7.5036 1.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1859 7.4949 0.7807 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0478 8.1268 1.6469 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5619 8.7753 2.7778 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4737 9.3968 3.6196 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2134 8.7929 3.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3705 8.1543 2.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7929 4.8151 1.0447 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4352 3.6167 0.8884 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2258 2.7808 1.9029 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3097 2.9750 -0.0886 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0847 3.1727 -1.5308 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1791 4.5657 -2.0601 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9030 4.5649 -3.5429 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9445 5.7896 -4.2218 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6435 3.4903 -4.1428 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7101 3.3690 0.1795 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5215 2.8864 1.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9984 3.7703 2.0359 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9176 1.4823 1.4931 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9088 1.4818 2.6724 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1331 2.2565 2.3495 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2799 2.8095 1.0637 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0218 2.4000 3.2472 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8271 0.6020 1.8072 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4351 -0.5947 1.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1922 -0.7033 0.8770 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2027 -1.8252 0.9407 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4817 -1.9240 1.6773 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2769 -3.1381 1.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4489 -4.2037 2.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2538 -5.1156 1.7711 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6324 -4.7234 0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4333 -5.2878 -0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6254 -4.6074 -1.6036 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0455 -3.3871 -1.8497 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2422 -2.8479 -0.8456 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0243 -3.4899 0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3874 -3.0065 1.2277 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3643 -3.5001 0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2349 -3.7249 0.9447 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6037 -3.7222 -1.0386 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6620 -4.6842 -1.4342 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.1843 -4.2837 -1.7629 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8710 -4.1454 -2.8439 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8285 -3.6829 -0.5793 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.1722 -6.3210 1.4012 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.9956 -1.4622 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1536 -1.0484 -0.4048 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3327 -2.4419 4.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7242 -3.4963 4.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9795 -3.8177 3.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5519 -2.6312 2.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0801 -0.2744 2.5680 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6586 -1.3348 3.8381 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2203 -0.4011 4.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9817 -1.3825 3.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0691 -2.8196 2.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3242 -0.7836 0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8703 0.5606 2.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.1579 0.9927 -1.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3395 2.3072 -1.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4274 2.7703 -2.4768 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7790 4.0009 -2.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4533 3.5158 -4.6643 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7917 1.7577 -4.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8081 2.6525 -4.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5033 4.1684 -4.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0865 6.3906 0.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9314 6.3232 -1.7138 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3986 7.1958 -1.8704 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.6977 6.9665 0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6651 8.4120 0.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6557 5.0040 -1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0693 5.6132 1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1983 6.9564 -0.9141 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1143 7.4288 0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5447 6.9896 -0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1248 8.1364 1.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1328 9.8714 4.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8824 9.3076 3.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6771 8.1615 2.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2811 5.5115 1.7521 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3454 1.8594 0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1940 2.6705 -1.9582 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9428 2.6156 -2.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2216 5.0043 -1.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5146 5.2551 -1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4921 5.9492 -5.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4043 6.5909 -3.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1307 4.0937 -0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5230 1.0665 0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1203 0.4790 3.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4293 2.0720 3.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1477 2.2182 0.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5207 3.8084 0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2265 0.9535 2.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.5874 -3.4987 2.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.6455 -4.2531 -1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.6464 -5.9782 0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5176 -6.8051 -1.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6897 -9.0413 -1.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4837 -7.7778 2.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3079 -5.5433 2.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3651 -2.1788 -2.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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91 92 2 0 0 0 0
91 5 1 0 0 0 0
32 26 1 0 0 0 0
63 55 1 0 0 0 0
79 75 1 0 0 0 0
89 84 1 0 0 0 0
63 58 1 0 0 0 0
1 93 1 0 0 0 0
1 94 1 0 0 0 0
1 95 1 0 0 0 0
2 96 1 6 0 0 0
3 97 1 0 0 0 0
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3 99 1 0 0 0 0
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4101 1 0 0 0 0
5102 1 6 0 0 0
6103 1 0 0 0 0
9104 1 6 0 0 0
10105 1 0 0 0 0
10106 1 0 0 0 0
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12109 1 0 0 0 0
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13112 1 0 0 0 0
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17114 1 1 0 0 0
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90182 1 0 0 0 0
M END
3D MOL for NP0003779 (Streptocidin A)
RDKit 3D
182187 0 0 0 0 0 0 0 0999 V2000
-5.7727 -3.0644 4.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9273 -2.0819 2.8336 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6993 -0.9324 3.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5666 -1.8416 2.3228 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4282 -0.9100 1.1420 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9144 0.3992 1.4951 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4066 1.4534 0.7249 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6567 1.7634 0.8192 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7035 2.3416 -0.2430 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2706 2.0438 -1.6457 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5284 2.9636 -2.5898 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9818 2.7919 -4.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4170 3.1174 -4.0219 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1849 3.7029 0.0495 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5401 4.8059 0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8137 5.1105 1.7778 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5739 5.7404 -0.0823 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2861 6.7672 -0.9559 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3498 7.7279 -1.6065 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2122 7.5923 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4965 5.1055 -0.7923 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3016 4.6229 -0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9621 3.4120 -0.4800 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4114 5.4317 0.5594 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1546 6.8287 0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8138 7.5036 1.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1859 7.4949 0.7807 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0478 8.1268 1.6469 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5619 8.7753 2.7778 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4737 9.3968 3.6196 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2134 8.7929 3.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3705 8.1543 2.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7929 4.8151 1.0447 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4352 3.6167 0.8884 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2258 2.7808 1.9029 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3097 2.9750 -0.0886 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0847 3.1727 -1.5308 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1791 4.5657 -2.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9030 4.5649 -3.5429 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9445 5.7896 -4.2218 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6435 3.4903 -4.1428 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7101 3.3690 0.1795 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5215 2.8864 1.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9984 3.7703 2.0359 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9176 1.4823 1.4931 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9088 1.4818 2.6724 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1331 2.2565 2.3495 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2799 2.8095 1.0637 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0218 2.4000 3.2472 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8271 0.6020 1.8072 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4351 -0.5947 1.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1922 -0.7033 0.8770 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2027 -1.8252 0.9407 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4817 -1.9240 1.6773 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2769 -3.1381 1.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4489 -4.2037 2.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2538 -5.1156 1.7711 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6324 -4.7234 0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4333 -5.2878 -0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6254 -4.6074 -1.6036 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0455 -3.3871 -1.8497 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2422 -2.8479 -0.8456 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0243 -3.4899 0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3874 -3.0065 1.2277 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3643 -3.5001 0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2349 -3.7249 0.9447 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6037 -3.7222 -1.0386 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6620 -4.6842 -1.4342 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5697 -6.0915 -1.0211 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5807 -6.2273 0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6768 -6.9487 -1.6296 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4182 -3.8195 -1.8738 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0784 -3.7511 -1.6203 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5549 -2.7094 -2.0742 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8623 -4.6514 -0.9066 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3349 -6.0488 -0.6833 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2630 -6.5741 -2.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5124 -6.0185 -2.7262 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9637 -4.9524 -1.8160 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1843 -4.2837 -1.7629 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8710 -4.1454 -2.8439 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8285 -3.6829 -0.5793 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9693 -4.6637 -0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4742 -6.0092 0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2970 -6.9965 -0.8464 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8341 -8.2586 -0.5028 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5418 -8.5391 0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7127 -7.5652 1.7617 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1722 -6.3210 1.4012 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4035 -2.3982 -0.9540 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9956 -1.4622 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1536 -1.0484 -0.4048 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3327 -2.4419 4.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7242 -3.4963 4.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.1579 0.9927 -1.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4274 2.7703 -2.4768 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7790 4.0009 -2.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.8081 2.6525 -4.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.2358 3.7969 -0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0865 6.3906 0.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9314 6.3232 -1.7138 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3986 7.1958 -1.8704 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7634 8.2469 -2.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0210 8.5327 -0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0182 8.0728 -0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6977 6.9665 0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6651 8.4120 0.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6557 5.0040 -1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0693 5.6132 1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1983 6.9564 -0.9141 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1143 7.4288 0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5447 6.9896 -0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1248 8.1364 1.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1328 9.8714 4.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8824 9.3076 3.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6771 8.1615 2.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2811 5.5115 1.7521 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3454 1.8594 0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1940 2.6705 -1.9582 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9428 2.6156 -2.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2216 5.0043 -1.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5146 5.2551 -1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4921 5.9492 -5.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4043 6.5909 -3.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1307 4.0937 -0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5230 1.0665 0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1203 0.4790 3.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4293 2.0720 3.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1477 2.2182 0.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5207 3.8084 0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2265 0.9535 2.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4267 -1.7773 -0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2820 -1.8349 2.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1312 -1.0840 1.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0059 -4.2784 3.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5445 -6.0236 2.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9245 -6.2391 -0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2544 -5.0179 -2.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1697 -2.8214 -2.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7683 -1.8796 -1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5874 -3.4987 2.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0671 -2.6974 -1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6455 -4.2531 -1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8110 -4.6777 -2.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6232 -6.6001 -1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6464 -5.9782 0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3841 -5.5785 0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8311 -7.3004 0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5536 -7.9643 -1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4896 -6.9420 -2.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6715 -6.5461 -1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7056 -3.9653 -2.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.6301 -6.1184 -0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.6061 -6.1070 -2.6254 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2278 -6.8260 -2.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1186 -3.6038 0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6577 -4.7547 -1.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5349 -4.1935 0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5176 -6.8051 -1.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6897 -9.0413 -1.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1749 -9.5422 1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4837 -7.7778 2.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3079 -5.5433 2.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3651 -2.1788 -2.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
9 14 1 0
14 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
18 19 1 0
18 20 1 0
17 21 1 0
21 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 2 0
27 28 1 0
28 29 2 0
29 30 1 0
29 31 1 0
31 32 2 0
24 33 1 0
33 34 1 0
34 35 2 0
34 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
39 41 2 0
36 42 1 0
42 43 1 0
43 44 2 0
43 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
47 49 2 0
45 50 1 0
50 51 1 0
51 52 2 0
51 53 1 0
53 54 1 0
54 55 1 0
55 56 2 0
56 57 1 0
57 58 1 0
58 59 2 0
59 60 1 0
60 61 2 0
61 62 1 0
62 63 2 0
53 64 1 0
64 65 1 0
65 66 2 0
65 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
69 71 1 0
67 72 1 0
72 73 1 0
73 74 2 0
73 75 1 0
75 76 1 0
76 77 1 0
77 78 1 0
78 79 1 0
79 80 1 0
80 81 2 0
80 82 1 0
82 83 1 0
83 84 1 0
84 85 2 0
85 86 1 0
86 87 2 0
87 88 1 0
88 89 2 0
82 90 1 0
90 91 1 0
91 92 2 0
91 5 1 0
32 26 1 0
63 55 1 0
79 75 1 0
89 84 1 0
63 58 1 0
1 93 1 0
1 94 1 0
1 95 1 0
2 96 1 6
3 97 1 0
3 98 1 0
3 99 1 0
4100 1 0
4101 1 0
5102 1 6
6103 1 0
9104 1 6
10105 1 0
10106 1 0
11107 1 0
11108 1 0
12109 1 0
12110 1 0
13111 1 0
13112 1 0
14113 1 0
17114 1 1
18115 1 6
19116 1 0
19117 1 0
19118 1 0
20119 1 0
20120 1 0
20121 1 0
21122 1 0
24123 1 1
25124 1 0
25125 1 0
27126 1 0
28127 1 0
30128 1 0
31129 1 0
32130 1 0
33131 1 0
36132 1 6
37133 1 0
37134 1 0
38135 1 0
38136 1 0
40137 1 0
40138 1 0
42139 1 0
45140 1 6
46141 1 0
46142 1 0
48143 1 0
48144 1 0
50145 1 0
53146 1 6
54147 1 0
54148 1 0
56149 1 0
57150 1 0
59151 1 0
60152 1 0
61153 1 0
62154 1 0
64155 1 0
67156 1 6
68157 1 0
68158 1 0
69159 1 6
70160 1 0
70161 1 0
70162 1 0
71163 1 0
71164 1 0
71165 1 0
72166 1 0
75167 1 1
76168 1 0
76169 1 0
77170 1 0
77171 1 0
78172 1 0
78173 1 0
82174 1 1
83175 1 0
83176 1 0
85177 1 0
86178 1 0
87179 1 0
88180 1 0
89181 1 0
90182 1 0
M END
3D SDF for NP0003779 (Streptocidin A)
Mrv1652307012117483D
182187 0 0 0 0 999 V2000
-5.7727 -3.0644 4.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9273 -2.0819 2.8336 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6993 -0.9324 3.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5666 -1.8416 2.3228 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4282 -0.9100 1.1420 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9144 0.3992 1.4951 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4066 1.4534 0.7249 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6567 1.7634 0.8192 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7035 2.3416 -0.2430 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2706 2.0438 -1.6457 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5284 2.9636 -2.5898 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9818 2.7919 -4.0216 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4170 3.1174 -4.0219 N 0 0 2 0 0 0 0 0 0 0 0 0
-5.1849 3.7029 0.0495 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5401 4.8059 0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8137 5.1105 1.7778 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5739 5.7404 -0.0823 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2861 6.7672 -0.9559 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3498 7.7279 -1.6065 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2122 7.5923 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4965 5.1055 -0.7923 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3016 4.6229 -0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9621 3.4120 -0.4800 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4114 5.4317 0.5594 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1546 6.8287 0.1133 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8138 7.5036 1.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1859 7.4949 0.7807 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0478 8.1268 1.6469 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5619 8.7753 2.7778 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4737 9.3968 3.6196 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2134 8.7929 3.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3705 8.1543 2.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7929 4.8151 1.0447 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4352 3.6167 0.8884 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2258 2.7808 1.9029 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3097 2.9750 -0.0886 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0847 3.1727 -1.5308 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1791 4.5657 -2.0601 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9030 4.5649 -3.5429 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9445 5.7896 -4.2218 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6435 3.4903 -4.1428 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7101 3.3690 0.1795 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5215 2.8864 1.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9984 3.7703 2.0359 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9176 1.4823 1.4931 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9088 1.4818 2.6724 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1331 2.2565 2.3495 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2799 2.8095 1.0637 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0218 2.4000 3.2472 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8271 0.6020 1.8072 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4351 -0.5947 1.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1922 -0.7033 0.8770 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2027 -1.8252 0.9407 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4817 -1.9240 1.6773 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2769 -3.1381 1.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4489 -4.2037 2.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2538 -5.1156 1.7711 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6324 -4.7234 0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4333 -5.2878 -0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6254 -4.6074 -1.6036 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0455 -3.3871 -1.8497 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2422 -2.8479 -0.8456 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0243 -3.4899 0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3874 -3.0065 1.2277 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3643 -3.5001 0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2349 -3.7249 0.9447 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6037 -3.7222 -1.0386 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6620 -4.6842 -1.4342 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5697 -6.0915 -1.0211 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5807 -6.2273 0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6768 -6.9487 -1.6296 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4182 -3.8195 -1.8738 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0784 -3.7511 -1.6203 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5549 -2.7094 -2.0742 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8623 -4.6514 -0.9066 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3349 -6.0488 -0.6833 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2630 -6.5741 -2.0807 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5124 -6.0185 -2.7262 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9637 -4.9524 -1.8160 N 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0865 6.3906 0.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3986 7.1958 -1.8704 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7634 8.2469 -2.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0210 8.5327 -0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0182 8.0728 -0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6977 6.9665 0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6557 5.0040 -1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0693 5.6132 1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1983 6.9564 -0.9141 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1143 7.4288 0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5447 6.9896 -0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1248 8.1364 1.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1328 9.8714 4.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8824 9.3076 3.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6771 8.1615 2.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2811 5.5115 1.7521 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3454 1.8594 0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1940 2.6705 -1.9582 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9428 2.6156 -2.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2216 5.0043 -1.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5146 5.2551 -1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4921 5.9492 -5.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4043 6.5909 -3.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1307 4.0937 -0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5230 1.0665 0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1203 0.4790 3.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4293 2.0720 3.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1477 2.2182 0.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5207 3.8084 0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2265 0.9535 2.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4267 -1.7773 -0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2820 -1.8349 2.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1312 -1.0840 1.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0059 -4.2784 3.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5445 -6.0236 2.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9245 -6.2391 -0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2544 -5.0179 -2.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1697 -2.8214 -2.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7683 -1.8796 -1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5874 -3.4987 2.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0671 -2.6974 -1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6455 -4.2531 -1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8110 -4.6777 -2.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6232 -6.6001 -1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6464 -5.9782 0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3841 -5.5785 0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8311 -7.3004 0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5536 -7.9643 -1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4896 -6.9420 -2.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6715 -6.5461 -1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7056 -3.9653 -2.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.6301 -6.1184 -0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2182 -7.6750 -2.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6061 -6.1070 -2.6254 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2278 -6.8260 -2.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2886 -5.5498 -3.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1186 -3.6038 0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3079 -5.5433 2.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3651 -2.1788 -2.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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28 29 2 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
31 32 2 0 0 0 0
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42 43 1 0 0 0 0
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51 52 2 0 0 0 0
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54 55 1 0 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
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60 61 2 0 0 0 0
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62 63 2 0 0 0 0
53 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 1 0 0 0 0
67 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 2 0 0 0 0
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82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 2 0 0 0 0
85 86 1 0 0 0 0
86 87 2 0 0 0 0
87 88 1 0 0 0 0
88 89 2 0 0 0 0
82 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 2 0 0 0 0
91 5 1 0 0 0 0
32 26 1 0 0 0 0
63 55 1 0 0 0 0
79 75 1 0 0 0 0
89 84 1 0 0 0 0
63 58 1 0 0 0 0
1 93 1 0 0 0 0
1 94 1 0 0 0 0
1 95 1 0 0 0 0
2 96 1 6 0 0 0
3 97 1 0 0 0 0
3 98 1 0 0 0 0
3 99 1 0 0 0 0
4100 1 0 0 0 0
4101 1 0 0 0 0
5102 1 6 0 0 0
6103 1 0 0 0 0
9104 1 6 0 0 0
10105 1 0 0 0 0
10106 1 0 0 0 0
11107 1 0 0 0 0
11108 1 0 0 0 0
12109 1 0 0 0 0
12110 1 0 0 0 0
13111 1 0 0 0 0
13112 1 0 0 0 0
14113 1 0 0 0 0
17114 1 1 0 0 0
18115 1 6 0 0 0
19116 1 0 0 0 0
19117 1 0 0 0 0
19118 1 0 0 0 0
20119 1 0 0 0 0
20120 1 0 0 0 0
20121 1 0 0 0 0
21122 1 0 0 0 0
24123 1 1 0 0 0
25124 1 0 0 0 0
25125 1 0 0 0 0
27126 1 0 0 0 0
28127 1 0 0 0 0
30128 1 0 0 0 0
31129 1 0 0 0 0
32130 1 0 0 0 0
33131 1 0 0 0 0
36132 1 6 0 0 0
37133 1 0 0 0 0
37134 1 0 0 0 0
38135 1 0 0 0 0
38136 1 0 0 0 0
40137 1 0 0 0 0
40138 1 0 0 0 0
42139 1 0 0 0 0
45140 1 6 0 0 0
46141 1 0 0 0 0
46142 1 0 0 0 0
48143 1 0 0 0 0
48144 1 0 0 0 0
50145 1 0 0 0 0
53146 1 6 0 0 0
54147 1 0 0 0 0
54148 1 0 0 0 0
56149 1 0 0 0 0
57150 1 0 0 0 0
59151 1 0 0 0 0
60152 1 0 0 0 0
61153 1 0 0 0 0
62154 1 0 0 0 0
64155 1 0 0 0 0
67156 1 6 0 0 0
68157 1 0 0 0 0
68158 1 0 0 0 0
69159 1 6 0 0 0
70160 1 0 0 0 0
70161 1 0 0 0 0
70162 1 0 0 0 0
71163 1 0 0 0 0
71164 1 0 0 0 0
71165 1 0 0 0 0
72166 1 0 0 0 0
75167 1 1 0 0 0
76168 1 0 0 0 0
76169 1 0 0 0 0
77170 1 0 0 0 0
77171 1 0 0 0 0
78172 1 0 0 0 0
78173 1 0 0 0 0
82174 1 1 0 0 0
83175 1 0 0 0 0
83176 1 0 0 0 0
85177 1 0 0 0 0
86178 1 0 0 0 0
87179 1 0 0 0 0
88180 1 0 0 0 0
89181 1 0 0 0 0
90182 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003779
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C65H90N14O13/c1-35(2)28-46-59(86)77-51(31-38-14-8-7-9-15-38)65(92)79-27-13-19-52(79)63(90)76-47(29-36(3)4)58(85)74-49(32-40-34-69-43-17-11-10-16-42(40)43)60(87)75-50(33-54(68)82)61(88)70-45(24-25-53(67)81)57(84)73-48(30-39-20-22-41(80)23-21-39)62(89)78-55(37(5)6)64(91)71-44(18-12-26-66)56(83)72-46/h7-11,14-17,20-23,34-37,44-52,55,69,80H,12-13,18-19,24-33,66H2,1-6H3,(H2,67,81)(H2,68,82)(H,70,88)(H,71,91)(H,72,83)(H,73,84)(H,74,85)(H,75,87)(H,76,90)(H,77,86)(H,78,89)/t44-,45-,46+,47-,48+,49-,50-,51+,52+,55+/m1/s1
> <INCHI_KEY>
CFLSWSZLIXSQDV-ORZFRKGWSA-N
> <FORMULA>
C65H90N14O13
> <MOLECULAR_WEIGHT>
1275.52
> <EXACT_MASS>
1274.681179014
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_ATOM_COUNT>
182
> <JCHEM_AVERAGE_POLARIZABILITY>
135.64895530353255
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(3R,6R,9R,12R,15S,18S,21R,24S,27S,32aS)-21-(3-aminopropyl)-27-benzyl-9-(carbamoylmethyl)-15-[(4-hydroxyphenyl)methyl]-6-[(1H-indol-3-yl)methyl]-3,24-bis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28-decaoxo-18-(propan-2-yl)-dotriacontahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28-decaazacyclotriacontan-12-yl]propanamide
> <ALOGPS_LOGP>
1.69
> <JCHEM_LOGP>
-0.8298594354200411
> <ALOGPS_LOGS>
-4.82
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
11.54902364698063
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.246774543711208
> <JCHEM_PKA_STRONGEST_BASIC>
9.850163150203548
> <JCHEM_POLAR_SURFACE_AREA>
430.42999999999984
> <JCHEM_REFRACTIVITY>
337.11170000000016
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.94e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(3R,6R,9R,12R,15S,18S,21R,24S,27S,32aS)-21-(3-aminopropyl)-27-benzyl-9-(carbamoylmethyl)-15-[(4-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-18-isopropyl-3,24-bis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28-decaoxo-docosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28-decaazacyclotriacontan-12-yl]propanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003779 (Streptocidin A)
RDKit 3D
182187 0 0 0 0 0 0 0 0999 V2000
-5.7727 -3.0644 4.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9273 -2.0819 2.8336 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6993 -0.9324 3.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5666 -1.8416 2.3228 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4282 -0.9100 1.1420 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9144 0.3992 1.4951 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4066 1.4534 0.7249 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6567 1.7634 0.8192 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7035 2.3416 -0.2430 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2706 2.0438 -1.6457 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5284 2.9636 -2.5898 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9818 2.7919 -4.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4170 3.1174 -4.0219 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1849 3.7029 0.0495 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5401 4.8059 0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8137 5.1105 1.7778 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5739 5.7404 -0.0823 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2861 6.7672 -0.9559 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3498 7.7279 -1.6065 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2122 7.5923 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4965 5.1055 -0.7923 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3016 4.6229 -0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9621 3.4120 -0.4800 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4114 5.4317 0.5594 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1546 6.8287 0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8138 7.5036 1.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1859 7.4949 0.7807 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0478 8.1268 1.6469 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5619 8.7753 2.7778 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4737 9.3968 3.6196 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2134 8.7929 3.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3705 8.1543 2.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7929 4.8151 1.0447 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4352 3.6167 0.8884 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2258 2.7808 1.9029 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3097 2.9750 -0.0886 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0847 3.1727 -1.5308 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1791 4.5657 -2.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9030 4.5649 -3.5429 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9445 5.7896 -4.2218 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6435 3.4903 -4.1428 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7101 3.3690 0.1795 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5215 2.8864 1.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9984 3.7703 2.0359 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9176 1.4823 1.4931 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9088 1.4818 2.6724 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1331 2.2565 2.3495 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2799 2.8095 1.0637 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0218 2.4000 3.2472 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8271 0.6020 1.8072 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4351 -0.5947 1.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1922 -0.7033 0.8770 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2027 -1.8252 0.9407 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4817 -1.9240 1.6773 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2769 -3.1381 1.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4489 -4.2037 2.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2538 -5.1156 1.7711 N 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0003779 (Streptocidin A)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -5.773 -3.064 4.016 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.927 -2.082 2.834 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.699 -0.932 3.370 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.567 -1.842 2.323 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.428 -0.910 1.142 0.00 0.00 C+0 HETATM 6 N UNK 0 -4.914 0.399 1.495 0.00 0.00 N+0 HETATM 7 C UNK 0 -5.407 1.453 0.725 0.00 0.00 C+0 HETATM 8 O UNK 0 -6.657 1.763 0.819 0.00 0.00 O+0 HETATM 9 C UNK 0 -4.704 2.342 -0.243 0.00 0.00 C+0 HETATM 10 C UNK 0 -5.271 2.044 -1.646 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.528 2.964 -2.590 0.00 0.00 C+0 HETATM 12 C UNK 0 -4.982 2.792 -4.022 0.00 0.00 C+0 HETATM 13 N UNK 0 -6.417 3.117 -4.022 0.00 0.00 N+0 HETATM 14 N UNK 0 -5.185 3.703 0.050 0.00 0.00 N+0 HETATM 15 C UNK 0 -4.540 4.806 0.540 0.00 0.00 C+0 HETATM 16 O UNK 0 -4.814 5.111 1.778 0.00 0.00 O+0 HETATM 17 C UNK 0 -3.574 5.740 -0.082 0.00 0.00 C+0 HETATM 18 C UNK 0 -4.286 6.767 -0.956 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.350 7.728 -1.607 0.00 0.00 C+0 HETATM 20 C UNK 0 -5.212 7.592 -0.056 0.00 0.00 C+0 HETATM 21 N UNK 0 -2.497 5.106 -0.792 0.00 0.00 N+0 HETATM 22 C UNK 0 -1.302 4.623 -0.254 0.00 0.00 C+0 HETATM 23 O UNK 0 -0.962 3.412 -0.480 0.00 0.00 O+0 HETATM 24 C UNK 0 -0.411 5.432 0.559 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.155 6.829 0.113 0.00 0.00 C+0 HETATM 26 C UNK 0 0.814 7.504 1.038 0.00 0.00 C+0 HETATM 27 C UNK 0 2.186 7.495 0.781 0.00 0.00 C+0 HETATM 28 C UNK 0 3.048 8.127 1.647 0.00 0.00 C+0 HETATM 29 C UNK 0 2.562 8.775 2.778 0.00 0.00 C+0 HETATM 30 O UNK 0 3.474 9.397 3.620 0.00 0.00 O+0 HETATM 31 C UNK 0 1.213 8.793 3.045 0.00 0.00 C+0 HETATM 32 C UNK 0 0.371 8.154 2.165 0.00 0.00 C+0 HETATM 33 N UNK 0 0.793 4.815 1.045 0.00 0.00 N+0 HETATM 34 C UNK 0 1.435 3.617 0.888 0.00 0.00 C+0 HETATM 35 O UNK 0 1.226 2.781 1.903 0.00 0.00 O+0 HETATM 36 C UNK 0 2.310 2.975 -0.089 0.00 0.00 C+0 HETATM 37 C UNK 0 2.085 3.173 -1.531 0.00 0.00 C+0 HETATM 38 C UNK 0 2.179 4.566 -2.060 0.00 0.00 C+0 HETATM 39 C UNK 0 1.903 4.565 -3.543 0.00 0.00 C+0 HETATM 40 N UNK 0 1.944 5.790 -4.222 0.00 0.00 N+0 HETATM 41 O UNK 0 1.644 3.490 -4.143 0.00 0.00 O+0 HETATM 42 N UNK 0 3.710 3.369 0.180 0.00 0.00 N+0 HETATM 43 C UNK 0 4.521 2.886 1.211 0.00 0.00 C+0 HETATM 44 O UNK 0 4.998 3.770 2.036 0.00 0.00 O+0 HETATM 45 C UNK 0 4.918 1.482 1.493 0.00 0.00 C+0 HETATM 46 C UNK 0 5.909 1.482 2.672 0.00 0.00 C+0 HETATM 47 C UNK 0 7.133 2.256 2.349 0.00 0.00 C+0 HETATM 48 N UNK 0 7.280 2.809 1.064 0.00 0.00 N+0 HETATM 49 O UNK 0 8.022 2.400 3.247 0.00 0.00 O+0 HETATM 50 N UNK 0 3.827 0.602 1.807 0.00 0.00 N+0 HETATM 51 C UNK 0 3.435 -0.595 1.233 0.00 0.00 C+0 HETATM 52 O UNK 0 2.192 -0.703 0.877 0.00 0.00 O+0 HETATM 53 C UNK 0 4.203 -1.825 0.941 0.00 0.00 C+0 HETATM 54 C UNK 0 5.482 -1.924 1.677 0.00 0.00 C+0 HETATM 55 C UNK 0 6.277 -3.138 1.446 0.00 0.00 C+0 HETATM 56 C UNK 0 6.449 -4.204 2.336 0.00 0.00 C+0 HETATM 57 N UNK 0 7.254 -5.116 1.771 0.00 0.00 N+0 HETATM 58 C UNK 0 7.632 -4.723 0.552 0.00 0.00 C+0 HETATM 59 C UNK 0 8.433 -5.288 -0.418 0.00 0.00 C+0 HETATM 60 C UNK 0 8.625 -4.607 -1.604 0.00 0.00 C+0 HETATM 61 C UNK 0 8.046 -3.387 -1.850 0.00 0.00 C+0 HETATM 62 C UNK 0 7.242 -2.848 -0.846 0.00 0.00 C+0 HETATM 63 C UNK 0 7.024 -3.490 0.346 0.00 0.00 C+0 HETATM 64 N UNK 0 3.387 -3.006 1.228 0.00 0.00 N+0 HETATM 65 C UNK 0 2.364 -3.500 0.378 0.00 0.00 C+0 HETATM 66 O UNK 0 1.235 -3.725 0.945 0.00 0.00 O+0 HETATM 67 C UNK 0 2.604 -3.722 -1.039 0.00 0.00 C+0 HETATM 68 C UNK 0 3.662 -4.684 -1.434 0.00 0.00 C+0 HETATM 69 C UNK 0 3.570 -6.091 -1.021 0.00 0.00 C+0 HETATM 70 C UNK 0 3.581 -6.227 0.476 0.00 0.00 C+0 HETATM 71 C UNK 0 4.677 -6.949 -1.630 0.00 0.00 C+0 HETATM 72 N UNK 0 1.418 -3.820 -1.874 0.00 0.00 N+0 HETATM 73 C UNK 0 0.078 -3.751 -1.620 0.00 0.00 C+0 HETATM 74 O UNK 0 -0.555 -2.709 -2.074 0.00 0.00 O+0 HETATM 75 C UNK 0 -0.862 -4.651 -0.907 0.00 0.00 C+0 HETATM 76 C UNK 0 -0.335 -6.049 -0.683 0.00 0.00 C+0 HETATM 77 C UNK 0 -0.263 -6.574 -2.081 0.00 0.00 C+0 HETATM 78 C UNK 0 -1.512 -6.019 -2.726 0.00 0.00 C+0 HETATM 79 N UNK 0 -1.964 -4.952 -1.816 0.00 0.00 N+0 HETATM 80 C UNK 0 -3.184 -4.284 -1.763 0.00 0.00 C+0 HETATM 81 O UNK 0 -3.871 -4.145 -2.844 0.00 0.00 O+0 HETATM 82 C UNK 0 -3.829 -3.683 -0.579 0.00 0.00 C+0 HETATM 83 C UNK 0 -4.969 -4.664 -0.225 0.00 0.00 C+0 HETATM 84 C UNK 0 -4.474 -6.009 0.093 0.00 0.00 C+0 HETATM 85 C UNK 0 -4.297 -6.997 -0.846 0.00 0.00 C+0 HETATM 86 C UNK 0 -3.834 -8.259 -0.503 0.00 0.00 C+0 HETATM 87 C UNK 0 -3.542 -8.539 0.810 0.00 0.00 C+0 HETATM 88 C UNK 0 -3.713 -7.565 1.762 0.00 0.00 C+0 HETATM 89 C UNK 0 -4.172 -6.321 1.401 0.00 0.00 C+0 HETATM 90 N UNK 0 -4.404 -2.398 -0.954 0.00 0.00 N+0 HETATM 91 C UNK 0 -4.996 -1.462 -0.086 0.00 0.00 C+0 HETATM 92 O UNK 0 -6.154 -1.048 -0.405 0.00 0.00 O+0 HETATM 93 H UNK 0 -5.333 -2.442 4.837 0.00 0.00 H+0 HETATM 94 H UNK 0 -6.724 -3.496 4.320 0.00 0.00 H+0 HETATM 95 H UNK 0 -4.979 -3.818 3.778 0.00 0.00 H+0 HETATM 96 H UNK 0 -6.552 -2.631 2.087 0.00 0.00 H+0 HETATM 97 H UNK 0 -7.080 -0.274 2.568 0.00 0.00 H+0 HETATM 98 H UNK 0 -7.659 -1.335 3.838 0.00 0.00 H+0 HETATM 99 H UNK 0 -6.220 -0.401 4.217 0.00 0.00 H+0 HETATM 100 H UNK 0 -3.982 -1.383 3.193 0.00 0.00 H+0 HETATM 101 H UNK 0 -4.069 -2.820 2.188 0.00 0.00 H+0 HETATM 102 H UNK 0 -3.324 -0.784 0.998 0.00 0.00 H+0 HETATM 103 H UNK 0 -4.870 0.561 2.566 0.00 0.00 H+0 HETATM 104 H UNK 0 -3.619 2.258 -0.234 0.00 0.00 H+0 HETATM 105 H UNK 0 -5.158 0.993 -1.909 0.00 0.00 H+0 HETATM 106 H UNK 0 -6.340 2.307 -1.690 0.00 0.00 H+0 HETATM 107 H UNK 0 -3.427 2.770 -2.477 0.00 0.00 H+0 HETATM 108 H UNK 0 -4.779 4.001 -2.267 0.00 0.00 H+0 HETATM 109 H UNK 0 -4.453 3.516 -4.664 0.00 0.00 H+0 HETATM 110 H UNK 0 -4.792 1.758 -4.327 0.00 0.00 H+0 HETATM 111 H UNK 0 -6.808 2.652 -4.885 0.00 0.00 H+0 HETATM 112 H UNK 0 -6.503 4.168 -4.144 0.00 0.00 H+0 HETATM 113 H UNK 0 -6.236 3.797 -0.153 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.087 6.391 0.707 0.00 0.00 H+0 HETATM 115 H UNK 0 -4.931 6.323 -1.714 0.00 0.00 H+0 HETATM 116 H UNK 0 -2.399 7.196 -1.870 0.00 0.00 H+0 HETATM 117 H UNK 0 -3.763 8.247 -2.467 0.00 0.00 H+0 HETATM 118 H UNK 0 -3.021 8.533 -0.884 0.00 0.00 H+0 HETATM 119 H UNK 0 -6.018 8.073 -0.643 0.00 0.00 H+0 HETATM 120 H UNK 0 -5.698 6.966 0.709 0.00 0.00 H+0 HETATM 121 H UNK 0 -4.665 8.412 0.461 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.656 5.004 -1.851 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.069 5.613 1.529 0.00 0.00 H+0 HETATM 124 H UNK 0 0.198 6.956 -0.914 0.00 0.00 H+0 HETATM 125 H UNK 0 -1.114 7.429 0.144 0.00 0.00 H+0 HETATM 126 H UNK 0 2.545 6.990 -0.095 0.00 0.00 H+0 HETATM 127 H UNK 0 4.125 8.136 1.473 0.00 0.00 H+0 HETATM 128 H UNK 0 3.133 9.871 4.444 0.00 0.00 H+0 HETATM 129 H UNK 0 0.882 9.308 3.938 0.00 0.00 H+0 HETATM 130 H UNK 0 -0.677 8.162 2.363 0.00 0.00 H+0 HETATM 131 H UNK 0 1.281 5.511 1.752 0.00 0.00 H+0 HETATM 132 H UNK 0 2.345 1.859 0.084 0.00 0.00 H+0 HETATM 133 H UNK 0 1.194 2.671 -1.958 0.00 0.00 H+0 HETATM 134 H UNK 0 2.943 2.616 -2.041 0.00 0.00 H+0 HETATM 135 H UNK 0 3.222 5.004 -1.975 0.00 0.00 H+0 HETATM 136 H UNK 0 1.515 5.255 -1.574 0.00 0.00 H+0 HETATM 137 H UNK 0 2.492 5.949 -5.105 0.00 0.00 H+0 HETATM 138 H UNK 0 1.404 6.591 -3.834 0.00 0.00 H+0 HETATM 139 H UNK 0 4.131 4.094 -0.467 0.00 0.00 H+0 HETATM 140 H UNK 0 5.523 1.067 0.629 0.00 0.00 H+0 HETATM 141 H UNK 0 6.120 0.479 3.038 0.00 0.00 H+0 HETATM 142 H UNK 0 5.429 2.072 3.518 0.00 0.00 H+0 HETATM 143 H UNK 0 7.148 2.218 0.232 0.00 0.00 H+0 HETATM 144 H UNK 0 7.521 3.808 0.959 0.00 0.00 H+0 HETATM 145 H UNK 0 3.227 0.954 2.627 0.00 0.00 H+0 HETATM 146 H UNK 0 4.427 -1.777 -0.158 0.00 0.00 H+0 HETATM 147 H UNK 0 5.282 -1.835 2.757 0.00 0.00 H+0 HETATM 148 H UNK 0 6.131 -1.084 1.299 0.00 0.00 H+0 HETATM 149 H UNK 0 6.006 -4.278 3.318 0.00 0.00 H+0 HETATM 150 H UNK 0 7.545 -6.024 2.237 0.00 0.00 H+0 HETATM 151 H UNK 0 8.925 -6.239 -0.299 0.00 0.00 H+0 HETATM 152 H UNK 0 9.254 -5.018 -2.408 0.00 0.00 H+0 HETATM 153 H UNK 0 8.170 -2.821 -2.758 0.00 0.00 H+0 HETATM 154 H UNK 0 6.768 -1.880 -1.014 0.00 0.00 H+0 HETATM 155 H UNK 0 3.587 -3.499 2.123 0.00 0.00 H+0 HETATM 156 H UNK 0 3.067 -2.697 -1.367 0.00 0.00 H+0 HETATM 157 H UNK 0 4.646 -4.253 -1.076 0.00 0.00 H+0 HETATM 158 H UNK 0 3.811 -4.678 -2.566 0.00 0.00 H+0 HETATM 159 H UNK 0 2.623 -6.600 -1.365 0.00 0.00 H+0 HETATM 160 H UNK 0 2.646 -5.978 0.984 0.00 0.00 H+0 HETATM 161 H UNK 0 4.384 -5.579 0.934 0.00 0.00 H+0 HETATM 162 H UNK 0 3.831 -7.300 0.736 0.00 0.00 H+0 HETATM 163 H UNK 0 4.554 -7.964 -1.224 0.00 0.00 H+0 HETATM 164 H UNK 0 4.490 -6.942 -2.721 0.00 0.00 H+0 HETATM 165 H UNK 0 5.672 -6.546 -1.359 0.00 0.00 H+0 HETATM 166 H UNK 0 1.706 -3.965 -2.908 0.00 0.00 H+0 HETATM 167 H UNK 0 -1.289 -4.206 -0.011 0.00 0.00 H+0 HETATM 168 H UNK 0 0.630 -6.118 -0.204 0.00 0.00 H+0 HETATM 169 H UNK 0 -1.143 -6.586 -0.141 0.00 0.00 H+0 HETATM 170 H UNK 0 -0.218 -7.675 -2.147 0.00 0.00 H+0 HETATM 171 H UNK 0 0.606 -6.107 -2.625 0.00 0.00 H+0 HETATM 172 H UNK 0 -2.228 -6.826 -2.848 0.00 0.00 H+0 HETATM 173 H UNK 0 -1.289 -5.550 -3.721 0.00 0.00 H+0 HETATM 174 H UNK 0 -3.119 -3.604 0.238 0.00 0.00 H+0 HETATM 175 H UNK 0 -5.658 -4.755 -1.103 0.00 0.00 H+0 HETATM 176 H UNK 0 -5.535 -4.194 0.577 0.00 0.00 H+0 HETATM 177 H UNK 0 -4.518 -6.805 -1.875 0.00 0.00 H+0 HETATM 178 H UNK 0 -3.690 -9.041 -1.232 0.00 0.00 H+0 HETATM 179 H UNK 0 -3.175 -9.542 1.079 0.00 0.00 H+0 HETATM 180 H UNK 0 -3.484 -7.778 2.794 0.00 0.00 H+0 HETATM 181 H UNK 0 -4.308 -5.543 2.164 0.00 0.00 H+0 HETATM 182 H UNK 0 -4.365 -2.179 -2.002 0.00 0.00 H+0 CONECT 1 2 93 94 95 CONECT 2 1 3 4 96 CONECT 3 2 97 98 99 CONECT 4 2 5 100 101 CONECT 5 4 6 91 102 CONECT 6 5 7 103 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 14 104 CONECT 10 9 11 105 106 CONECT 11 10 12 107 108 CONECT 12 11 13 109 110 CONECT 13 12 111 112 CONECT 14 9 15 113 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 21 114 CONECT 18 17 19 20 115 CONECT 19 18 116 117 118 CONECT 20 18 119 120 121 CONECT 21 17 22 122 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 33 123 CONECT 25 24 26 124 125 CONECT 26 25 27 32 CONECT 27 26 28 126 CONECT 28 27 29 127 CONECT 29 28 30 31 CONECT 30 29 128 CONECT 31 29 32 129 CONECT 32 31 26 130 CONECT 33 24 34 131 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 42 132 CONECT 37 36 38 133 134 CONECT 38 37 39 135 136 CONECT 39 38 40 41 CONECT 40 39 137 138 CONECT 41 39 CONECT 42 36 43 139 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 50 140 CONECT 46 45 47 141 142 CONECT 47 46 48 49 CONECT 48 47 143 144 CONECT 49 47 CONECT 50 45 51 145 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 54 64 146 CONECT 54 53 55 147 148 CONECT 55 54 56 63 CONECT 56 55 57 149 CONECT 57 56 58 150 CONECT 58 57 59 63 CONECT 59 58 60 151 CONECT 60 59 61 152 CONECT 61 60 62 153 CONECT 62 61 63 154 CONECT 63 62 55 58 CONECT 64 53 65 155 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 68 72 156 CONECT 68 67 69 157 158 CONECT 69 68 70 71 159 CONECT 70 69 160 161 162 CONECT 71 69 163 164 165 CONECT 72 67 73 166 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 76 79 167 CONECT 76 75 77 168 169 CONECT 77 76 78 170 171 CONECT 78 77 79 172 173 CONECT 79 78 80 75 CONECT 80 79 81 82 CONECT 81 80 CONECT 82 80 83 90 174 CONECT 83 82 84 175 176 CONECT 84 83 85 89 CONECT 85 84 86 177 CONECT 86 85 87 178 CONECT 87 86 88 179 CONECT 88 87 89 180 CONECT 89 88 84 181 CONECT 90 82 91 182 CONECT 91 90 92 5 CONECT 92 91 CONECT 93 1 CONECT 94 1 CONECT 95 1 CONECT 96 2 CONECT 97 3 CONECT 98 3 CONECT 99 3 CONECT 100 4 CONECT 101 4 CONECT 102 5 CONECT 103 6 CONECT 104 9 CONECT 105 10 CONECT 106 10 CONECT 107 11 CONECT 108 11 CONECT 109 12 CONECT 110 12 CONECT 111 13 CONECT 112 13 CONECT 113 14 CONECT 114 17 CONECT 115 18 CONECT 116 19 CONECT 117 19 CONECT 118 19 CONECT 119 20 CONECT 120 20 CONECT 121 20 CONECT 122 21 CONECT 123 24 CONECT 124 25 CONECT 125 25 CONECT 126 27 CONECT 127 28 CONECT 128 30 CONECT 129 31 CONECT 130 32 CONECT 131 33 CONECT 132 36 CONECT 133 37 CONECT 134 37 CONECT 135 38 CONECT 136 38 CONECT 137 40 CONECT 138 40 CONECT 139 42 CONECT 140 45 CONECT 141 46 CONECT 142 46 CONECT 143 48 CONECT 144 48 CONECT 145 50 CONECT 146 53 CONECT 147 54 CONECT 148 54 CONECT 149 56 CONECT 150 57 CONECT 151 59 CONECT 152 60 CONECT 153 61 CONECT 154 62 CONECT 155 64 CONECT 156 67 CONECT 157 68 CONECT 158 68 CONECT 159 69 CONECT 160 70 CONECT 161 70 CONECT 162 70 CONECT 163 71 CONECT 164 71 CONECT 165 71 CONECT 166 72 CONECT 167 75 CONECT 168 76 CONECT 169 76 CONECT 170 77 CONECT 171 77 CONECT 172 78 CONECT 173 78 CONECT 174 82 CONECT 175 83 CONECT 176 83 CONECT 177 85 CONECT 178 86 CONECT 179 87 CONECT 180 88 CONECT 181 89 CONECT 182 90 MASTER 0 0 0 0 0 0 0 0 182 0 374 0 END SMILES for NP0003779 (Streptocidin A)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H] INCHI for NP0003779 (Streptocidin A)InChI=1S/C65H90N14O13/c1-35(2)28-46-59(86)77-51(31-38-14-8-7-9-15-38)65(92)79-27-13-19-52(79)63(90)76-47(29-36(3)4)58(85)74-49(32-40-34-69-43-17-11-10-16-42(40)43)60(87)75-50(33-54(68)82)61(88)70-45(24-25-53(67)81)57(84)73-48(30-39-20-22-41(80)23-21-39)62(89)78-55(37(5)6)64(91)71-44(18-12-26-66)56(83)72-46/h7-11,14-17,20-23,34-37,44-52,55,69,80H,12-13,18-19,24-33,66H2,1-6H3,(H2,67,81)(H2,68,82)(H,70,88)(H,71,91)(H,72,83)(H,73,84)(H,74,85)(H,75,87)(H,76,90)(H,77,86)(H,78,89)/t44-,45-,46+,47-,48+,49-,50-,51+,52+,55+/m1/s1 3D Structure for NP0003779 (Streptocidin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C65H90N14O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1275.5200 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1274.68118 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-[(3R,6R,9R,12R,15S,18S,21R,24S,27S,32aS)-21-(3-aminopropyl)-27-benzyl-9-(carbamoylmethyl)-15-[(4-hydroxyphenyl)methyl]-6-[(1H-indol-3-yl)methyl]-3,24-bis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28-decaoxo-18-(propan-2-yl)-dotriacontahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28-decaazacyclotriacontan-12-yl]propanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-[(3R,6R,9R,12R,15S,18S,21R,24S,27S,32aS)-21-(3-aminopropyl)-27-benzyl-9-(carbamoylmethyl)-15-[(4-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-18-isopropyl-3,24-bis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28-decaoxo-docosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28-decaazacyclotriacontan-12-yl]propanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC2=CNC3=CC=CC=C23)NC1=O)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C65H90N14O13/c1-35(2)28-46-59(86)77-51(31-38-14-8-7-9-15-38)65(92)79-27-13-19-52(79)63(90)76-47(29-36(3)4)58(85)74-49(32-40-34-69-43-17-11-10-16-42(40)43)60(87)75-50(33-54(68)82)61(88)70-45(24-25-53(67)81)57(84)73-48(30-39-20-22-41(80)23-21-39)62(89)78-55(37(5)6)64(91)71-44(18-12-26-66)56(83)72-46/h7-11,14-17,20-23,34-37,44-52,55,69,80H,12-13,18-19,24-33,66H2,1-6H3,(H2,67,81)(H2,68,82)(H,70,88)(H,71,91)(H,72,83)(H,73,84)(H,74,85)(H,75,87)(H,76,90)(H,77,86)(H,78,89)/t44-,45-,46-,47-,48-,49+,50-,51+,52-,55-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | CFLSWSZLIXSQDV-ORZFRKGWSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Species Where Detected |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA018015 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 9979135 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 11804470 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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