Showing NP-Card for [des-Gly11]acyclolaxaphycin A (NP0019454)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 04:57:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:31:01 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0019454 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | [des-Gly11]acyclolaxaphycin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | [des-Gly11]acyclolaxaphycin A is found in Anabaena torulosa. Based on a literature review very few articles have been published on (3R)-3-amino-N-[(1S)-1-{[(2E)-1-[(2S,4R)-2-{[(1S)-1-{[(1R)-1-{[(1R)-1-{[(1S,2S)-1-{[(1R,2S)-1-{[(2S)-1-(carboxyimino)-1-hydroxy-4-methylpentan-2-yl]-C-hydroxycarbonimidoyl}-2-methylbutyl]-C-hydroxycarbonimidoyl}-2-methylbutyl]-C-hydroxycarbonimidoyl}-3-methylbutyl]-C-hydroxycarbonimidoyl}-2-phenylethyl]-C-hydroxycarbonimidoyl}-3-hydroxypropyl]-C-hydroxycarbonimidoyl}-4-hydroxypyrrolidin-1-yl]-1-oxobut-2-en-2-yl]-C-hydroxycarbonimidoyl}-3-hydroxypropyl]octanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0019454 ([des-Gly11]acyclolaxaphycin A)
Mrv1652307042107483D
182183 0 0 0 0 999 V2000
0.5603 -3.7337 0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5697 -1.5102 -5.2861 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4400 -2.6338 -5.4198 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.7496 0.6585 -4.0792 N 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3099 1.6519 -4.3738 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4614 3.2095 -4.1958 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7032 4.1629 -4.4046 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.3126 1.8757 0.8728 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.8074 1.4060 0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.2151 2.6175 0.1016 N 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2141 4.8556 2.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9818 5.6792 1.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.2583 1.2562 0.5580 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9270 4.2059 2.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0019454 ([des-Gly11]acyclolaxaphycin A)
RDKit 3D
182183 0 0 0 0 0 0 0 0999 V2000
0.5603 -3.7337 0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5469 -3.0620 -0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0627 -3.4877 -1.5467 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8870 -2.5986 -2.7119 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3613 -1.3662 -2.8310 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0846 -0.6725 -1.8567 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2414 -0.6685 -4.1294 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5697 -1.5102 -5.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4400 -2.6338 -5.4198 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6731 -1.9225 -5.6609 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7496 0.6585 -4.0792 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0626 1.8248 -4.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3099 1.6519 -4.3738 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4614 3.2095 -4.1958 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7032 4.1629 -4.4046 C 0 0 2 0 0 0 0 0 0 0 0 0
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85182 1 0
M END
3D SDF for NP0019454 ([des-Gly11]acyclolaxaphycin A)
Mrv1652307042107483D
182183 0 0 0 0 999 V2000
0.5603 -3.7337 0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.4614 3.2095 -4.1958 C 0 0 1 0 0 0 0 0 0 0 0 0
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4.8298 -2.8323 0.9557 C 0 0 1 0 0 0 0 0 0 0 0 0
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5.4547 3.2460 0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.3811 5.6400 0.8447 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.9994 4.8133 -1.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.8074 1.4060 0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9583 0.4263 0.5854 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2151 2.6175 0.1016 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8324 2.9372 -0.1001 C 0 0 2 0 0 0 0 0 0 0 0 0
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-5.0671 3.9065 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.7716 0.8169 -3.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0991 6.2337 -4.7039 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3661 5.5963 -5.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4685 5.4697 -3.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0534 6.1422 -2.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7250 7.4639 -4.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1982 8.1669 -4.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1200 9.2124 -3.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7616 7.5505 -2.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0505 8.2369 -1.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3250 7.4388 -0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2342 9.2507 -1.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4669 -7.5168 -2.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5927 -6.2700 -2.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1002 -6.5424 -0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0090 -9.0274 -1.8001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8512 -8.2201 0.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1555 -7.3536 1.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8519 -6.2243 0.9545 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8877 -3.8060 -0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6487 -2.8583 2.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4317 -4.1873 1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8854 -2.4222 1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1968 -4.1543 -1.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5104 -2.3401 -1.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5672 -2.9546 -1.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5069 -0.3723 2.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3953 0.6907 -0.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4917 1.8385 2.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2583 1.2562 0.5580 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9270 4.2059 2.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1992 6.4918 1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8894 6.8900 -0.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3071 5.0238 -2.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0457 2.7386 -1.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9216 3.4354 -0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5536 2.4248 -1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.1477 4.8014 -0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0951 6.2357 0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0694 4.3100 1.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4013 4.3897 2.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6469 5.7769 2.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5429 4.7504 1.7329 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5506 6.1651 0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9585 6.2775 2.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
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20109 1 0 0 0 0
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41131 1 0 0 0 0
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50137 1 0 0 0 0
51138 1 6 0 0 0
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85180 1 0 0 0 0
85181 1 0 0 0 0
85182 1 0 0 0 0
M END
> <DATABASE_ID>
NP0019454
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)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@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)C(\N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])O[H])=C(\[H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C1([H])[H])C([H])([H])C([H])([H])O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C59H97N11O15/c1-11-15-17-22-38(60)30-47(74)61-41(23-25-71)50(75)62-40(14-4)58(83)70-32-39(73)31-46(70)55(80)63-42(24-26-72)51(76)65-45(29-37-20-18-16-19-21-37)52(77)64-43(27-33(5)6)53(78)67-49(36(10)13-3)57(82)68-48(35(9)12-2)56(81)66-44(28-34(7)8)54(79)69-59(84)85/h14,16,18-21,33-36,38-39,41-46,48-49,71-73H,11-13,15,17,22-32,60H2,1-10H3,(H,61,74)(H,62,75)(H,63,80)(H,64,77)(H,65,76)(H,66,81)(H,67,78)(H,68,82)(H,69,79)(H,84,85)/b40-14+/t35-,36-,38+,39+,41-,42-,43+,44-,45+,46-,48+,49-/m0/s1
> <INCHI_KEY>
HPTJSPDQCNYHJA-CIYMGBEJSA-N
> <FORMULA>
C59H97N11O15
> <MOLECULAR_WEIGHT>
1200.487
> <EXACT_MASS>
1199.716561467
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
182
> <JCHEM_AVERAGE_POLARIZABILITY>
129.65412437435154
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2S)-2-[(2R,3S)-2-[(2S,3S)-2-[(2R)-2-{2-[(2S)-2-{[(2S,4R)-1-[(2E)-2-[(2S)-2-[(3R)-3-aminooctanamido]-4-hydroxybutanamido]but-2-enoyl]-4-hydroxypyrrolidin-2-yl]formamido}-4-hydroxybutanamido]-3-phenylpropanamido}-4-methylpentanamido]-3-methylpentanamido]-3-methylpentanamido]-4-methylpentanoyl]carbamic acid
> <ALOGPS_LOGP>
-0.21
> <JCHEM_LOGP>
-1.7525451225866686
> <ALOGPS_LOGS>
-4.87
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.671901741194759
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3395540705038567
> <JCHEM_PKA_STRONGEST_BASIC>
9.364865975006905
> <JCHEM_POLAR_SURFACE_AREA>
406.21999999999986
> <JCHEM_REFRACTIVITY>
314.4449000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
37
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.63e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2R,3S)-2-[(2S,3S)-2-[(2R)-2-{2-[(2S)-2-{[(2S,4R)-1-[(2E)-2-[(2S)-2-[(3R)-3-aminooctanamido]-4-hydroxybutanamido]but-2-enoyl]-4-hydroxypyrrolidin-2-yl]formamido}-4-hydroxybutanamido]-3-phenylpropanamido}-4-methylpentanamido]-3-methylpentanamido]-3-methylpentanamido]-4-methylpentanoylcarbamic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0019454 ([des-Gly11]acyclolaxaphycin A)
RDKit 3D
182183 0 0 0 0 0 0 0 0999 V2000
0.5603 -3.7337 0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5469 -3.0620 -0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0627 -3.4877 -1.5467 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8870 -2.5986 -2.7119 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3613 -1.3662 -2.8310 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0846 -0.6725 -1.8567 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2414 -0.6685 -4.1294 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5697 -1.5102 -5.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4400 -2.6338 -5.4198 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6731 -1.9225 -5.6609 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7496 0.6585 -4.0792 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0626 1.8248 -4.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3099 1.6519 -4.3738 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4614 3.2095 -4.1958 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7032 4.1629 -4.4046 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3097 3.8053 -5.6935 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1877 5.5843 -4.6198 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6006 6.1233 -3.4755 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0632 7.5343 -3.8429 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8703 8.1881 -2.7607 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0190 8.2834 -1.5141 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8565 -4.6343 -1.7311 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1155 -4.7905 -3.0518 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 -5.6575 -1.0181 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1809 -6.7241 -1.8472 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2640 -7.2567 -0.9729 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7082 -8.4972 -1.3368 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5060 -7.3369 0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7254 -6.0163 0.3347 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5521 -4.9799 1.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7549 -5.1342 2.2558 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0633 -3.8790 0.3297 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8298 -2.8323 0.9557 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3251 -3.1764 0.8196 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7028 -3.2861 -0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0893 -3.5891 -0.6651 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5527 -1.5008 0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4149 -1.4283 -0.8584 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4238 -0.2988 1.1229 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1885 1.0257 0.5123 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3126 1.8757 0.8728 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4547 3.2460 0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2382 4.3352 1.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3811 5.6400 0.8447 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7767 5.8748 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9994 4.8133 -1.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8447 3.5085 -0.8539 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8074 1.4060 0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9583 0.4263 0.5854 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2151 2.6175 0.1016 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8324 2.9372 -0.1001 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4769 4.3658 -0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6317 5.2718 0.9664 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2141 4.8556 2.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9818 5.6792 1.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0995 2.2334 0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2781 1.9360 1.9842 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4108 1.9447 0.4359 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5224 1.3788 1.1117 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4680 -0.0175 1.4984 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0019454 ([des-Gly11]acyclolaxaphycin A)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 0.560 -3.734 0.855 0.00 0.00 C+0 HETATM 2 C UNK 0 0.547 -3.062 -0.456 0.00 0.00 C+0 HETATM 3 C UNK 0 1.063 -3.488 -1.547 0.00 0.00 C+0 HETATM 4 N UNK 0 0.887 -2.599 -2.712 0.00 0.00 N+0 HETATM 5 C UNK 0 0.361 -1.366 -2.831 0.00 0.00 C+0 HETATM 6 O UNK 0 -0.085 -0.673 -1.857 0.00 0.00 O+0 HETATM 7 C UNK 0 0.241 -0.669 -4.129 0.00 0.00 C+0 HETATM 8 C UNK 0 0.570 -1.510 -5.286 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.440 -2.634 -5.420 0.00 0.00 C+0 HETATM 10 O UNK 0 -1.673 -1.923 -5.661 0.00 0.00 O+0 HETATM 11 N UNK 0 0.750 0.659 -4.079 0.00 0.00 N+0 HETATM 12 C UNK 0 -0.063 1.825 -4.218 0.00 0.00 C+0 HETATM 13 O UNK 0 -1.310 1.652 -4.374 0.00 0.00 O+0 HETATM 14 C UNK 0 0.461 3.209 -4.196 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.703 4.163 -4.405 0.00 0.00 C+0 HETATM 16 N UNK 0 -1.310 3.805 -5.694 0.00 0.00 N+0 HETATM 17 C UNK 0 -0.188 5.584 -4.620 0.00 0.00 C+0 HETATM 18 C UNK 0 0.601 6.123 -3.475 0.00 0.00 C+0 HETATM 19 C UNK 0 1.063 7.534 -3.843 0.00 0.00 C+0 HETATM 20 C UNK 0 1.870 8.188 -2.761 0.00 0.00 C+0 HETATM 21 C UNK 0 1.019 8.283 -1.514 0.00 0.00 C+0 HETATM 22 C UNK 0 1.857 -4.634 -1.731 0.00 0.00 C+0 HETATM 23 O UNK 0 2.115 -4.790 -3.052 0.00 0.00 O+0 HETATM 24 N UNK 0 2.475 -5.657 -1.018 0.00 0.00 N+0 HETATM 25 C UNK 0 3.181 -6.724 -1.847 0.00 0.00 C+0 HETATM 26 C UNK 0 4.264 -7.257 -0.973 0.00 0.00 C+0 HETATM 27 O UNK 0 4.708 -8.497 -1.337 0.00 0.00 O+0 HETATM 28 C UNK 0 3.506 -7.337 0.353 0.00 0.00 C+0 HETATM 29 C UNK 0 2.725 -6.016 0.335 0.00 0.00 C+0 HETATM 30 C UNK 0 3.552 -4.980 1.036 0.00 0.00 C+0 HETATM 31 O UNK 0 3.755 -5.134 2.256 0.00 0.00 O+0 HETATM 32 N UNK 0 4.063 -3.879 0.330 0.00 0.00 N+0 HETATM 33 C UNK 0 4.830 -2.832 0.956 0.00 0.00 C+0 HETATM 34 C UNK 0 6.325 -3.176 0.820 0.00 0.00 C+0 HETATM 35 C UNK 0 6.703 -3.286 -0.643 0.00 0.00 C+0 HETATM 36 O UNK 0 8.089 -3.589 -0.665 0.00 0.00 O+0 HETATM 37 C UNK 0 4.553 -1.501 0.415 0.00 0.00 C+0 HETATM 38 O UNK 0 4.415 -1.428 -0.858 0.00 0.00 O+0 HETATM 39 N UNK 0 4.424 -0.299 1.123 0.00 0.00 N+0 HETATM 40 C UNK 0 4.189 1.026 0.512 0.00 0.00 C+0 HETATM 41 C UNK 0 5.313 1.876 0.873 0.00 0.00 C+0 HETATM 42 C UNK 0 5.455 3.246 0.456 0.00 0.00 C+0 HETATM 43 C UNK 0 5.238 4.335 1.255 0.00 0.00 C+0 HETATM 44 C UNK 0 5.381 5.640 0.845 0.00 0.00 C+0 HETATM 45 C UNK 0 5.777 5.875 -0.476 0.00 0.00 C+0 HETATM 46 C UNK 0 5.999 4.813 -1.297 0.00 0.00 C+0 HETATM 47 C UNK 0 5.845 3.509 -0.854 0.00 0.00 C+0 HETATM 48 C UNK 0 2.807 1.406 0.394 0.00 0.00 C+0 HETATM 49 O UNK 0 1.958 0.426 0.585 0.00 0.00 O+0 HETATM 50 N UNK 0 2.215 2.618 0.102 0.00 0.00 N+0 HETATM 51 C UNK 0 0.832 2.937 -0.100 0.00 0.00 C+0 HETATM 52 C UNK 0 0.477 4.366 -0.176 0.00 0.00 C+0 HETATM 53 C UNK 0 0.632 5.272 0.966 0.00 0.00 C+0 HETATM 54 C UNK 0 -0.214 4.856 2.200 0.00 0.00 C+0 HETATM 55 C UNK 0 1.982 5.679 1.412 0.00 0.00 C+0 HETATM 56 C UNK 0 -0.100 2.233 0.861 0.00 0.00 C+0 HETATM 57 O UNK 0 0.278 1.936 1.984 0.00 0.00 O+0 HETATM 58 N UNK 0 -1.411 1.945 0.436 0.00 0.00 N+0 HETATM 59 C UNK 0 -2.522 1.379 1.112 0.00 0.00 C+0 HETATM 60 C UNK 0 -2.468 -0.018 1.498 0.00 0.00 C+0 HETATM 61 O UNK 0 -1.345 -0.383 2.061 0.00 0.00 O+0 HETATM 62 N UNK 0 -3.397 -1.041 1.388 0.00 0.00 N+0 HETATM 63 C UNK 0 -3.185 -2.415 1.919 0.00 0.00 C+0 HETATM 64 C UNK 0 -4.373 -2.708 2.750 0.00 0.00 C+0 HETATM 65 O UNK 0 -5.503 -2.280 2.326 0.00 0.00 O+0 HETATM 66 N UNK 0 -4.348 -3.405 3.959 0.00 0.00 N+0 HETATM 67 C UNK 0 -5.561 -3.643 4.738 0.00 0.00 C+0 HETATM 68 C UNK 0 -5.699 -4.968 5.348 0.00 0.00 C+0 HETATM 69 C UNK 0 -4.668 -5.392 6.339 0.00 0.00 C+0 HETATM 70 C UNK 0 -4.610 -4.448 7.537 0.00 0.00 C+0 HETATM 71 C UNK 0 -5.165 -6.730 6.922 0.00 0.00 C+0 HETATM 72 C UNK 0 -5.813 -2.486 5.648 0.00 0.00 C+0 HETATM 73 O UNK 0 -5.042 -1.519 5.580 0.00 0.00 O+0 HETATM 74 N UNK 0 -6.886 -2.493 6.549 0.00 0.00 N+0 HETATM 75 C UNK 0 -7.177 -1.401 7.429 0.00 0.00 C+0 HETATM 76 O UNK 0 -6.425 -0.398 7.405 0.00 0.00 O+0 HETATM 77 O UNK 0 -8.268 -1.445 8.294 0.00 0.00 O+0 HETATM 78 C UNK 0 -3.099 -3.323 0.722 0.00 0.00 C+0 HETATM 79 C UNK 0 -2.842 -4.769 1.121 0.00 0.00 C+0 HETATM 80 C UNK 0 -4.320 -3.248 -0.186 0.00 0.00 C+0 HETATM 81 C UNK 0 -4.168 -4.203 -1.355 0.00 0.00 C+0 HETATM 82 C UNK 0 -3.795 1.842 0.488 0.00 0.00 C+0 HETATM 83 C UNK 0 -5.071 1.381 1.080 0.00 0.00 C+0 HETATM 84 C UNK 0 -3.817 3.390 0.459 0.00 0.00 C+0 HETATM 85 C UNK 0 -5.067 3.906 -0.171 0.00 0.00 C+0 HETATM 86 H UNK 0 1.400 -3.559 1.499 0.00 0.00 H+0 HETATM 87 H UNK 0 0.203 -4.763 0.685 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.306 -3.237 1.439 0.00 0.00 H+0 HETATM 89 H UNK 0 0.017 -2.082 -0.453 0.00 0.00 H+0 HETATM 90 H UNK 0 1.322 -3.067 -3.585 0.00 0.00 H+0 HETATM 91 H UNK 0 -0.958 -0.478 -4.218 0.00 0.00 H+0 HETATM 92 H UNK 0 0.519 -0.883 -6.227 0.00 0.00 H+0 HETATM 93 H UNK 0 1.567 -1.959 -5.176 0.00 0.00 H+0 HETATM 94 H UNK 0 -0.254 -3.270 -6.280 0.00 0.00 H+0 HETATM 95 H UNK 0 -0.612 -3.130 -4.470 0.00 0.00 H+0 HETATM 96 H UNK 0 -2.384 -2.619 -5.825 0.00 0.00 H+0 HETATM 97 H UNK 0 1.772 0.817 -3.932 0.00 0.00 H+0 HETATM 98 H UNK 0 0.913 3.438 -3.207 0.00 0.00 H+0 HETATM 99 H UNK 0 1.149 3.336 -5.042 0.00 0.00 H+0 HETATM 100 H UNK 0 -1.474 4.087 -3.637 0.00 0.00 H+0 HETATM 101 H UNK 0 -2.348 3.867 -5.661 0.00 0.00 H+0 HETATM 102 H UNK 0 -0.891 4.325 -6.482 0.00 0.00 H+0 HETATM 103 H UNK 0 -1.099 6.234 -4.704 0.00 0.00 H+0 HETATM 104 H UNK 0 0.366 5.596 -5.579 0.00 0.00 H+0 HETATM 105 H UNK 0 1.468 5.470 -3.311 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.053 6.142 -2.592 0.00 0.00 H+0 HETATM 107 H UNK 0 1.725 7.464 -4.742 0.00 0.00 H+0 HETATM 108 H UNK 0 0.198 8.167 -4.086 0.00 0.00 H+0 HETATM 109 H UNK 0 2.120 9.212 -3.079 0.00 0.00 H+0 HETATM 110 H UNK 0 2.762 7.551 -2.571 0.00 0.00 H+0 HETATM 111 H UNK 0 -0.051 8.237 -1.710 0.00 0.00 H+0 HETATM 112 H UNK 0 1.325 7.439 -0.856 0.00 0.00 H+0 HETATM 113 H UNK 0 1.234 9.251 -1.024 0.00 0.00 H+0 HETATM 114 H UNK 0 2.467 -7.517 -2.080 0.00 0.00 H+0 HETATM 115 H UNK 0 3.593 -6.270 -2.753 0.00 0.00 H+0 HETATM 116 H UNK 0 5.100 -6.542 -0.809 0.00 0.00 H+0 HETATM 117 H UNK 0 4.009 -9.027 -1.800 0.00 0.00 H+0 HETATM 118 H UNK 0 2.851 -8.220 0.349 0.00 0.00 H+0 HETATM 119 H UNK 0 4.155 -7.354 1.225 0.00 0.00 H+0 HETATM 120 H UNK 0 1.852 -6.224 0.955 0.00 0.00 H+0 HETATM 121 H UNK 0 3.888 -3.806 -0.683 0.00 0.00 H+0 HETATM 122 H UNK 0 4.649 -2.858 2.043 0.00 0.00 H+0 HETATM 123 H UNK 0 6.432 -4.187 1.257 0.00 0.00 H+0 HETATM 124 H UNK 0 6.885 -2.422 1.357 0.00 0.00 H+0 HETATM 125 H UNK 0 6.197 -4.154 -1.080 0.00 0.00 H+0 HETATM 126 H UNK 0 6.510 -2.340 -1.143 0.00 0.00 H+0 HETATM 127 H UNK 0 8.567 -2.955 -1.272 0.00 0.00 H+0 HETATM 128 H UNK 0 4.507 -0.372 2.179 0.00 0.00 H+0 HETATM 129 H UNK 0 4.395 0.691 -0.646 0.00 0.00 H+0 HETATM 130 H UNK 0 5.492 1.839 2.018 0.00 0.00 H+0 HETATM 131 H UNK 0 6.258 1.256 0.558 0.00 0.00 H+0 HETATM 132 H UNK 0 4.927 4.206 2.319 0.00 0.00 H+0 HETATM 133 H UNK 0 5.199 6.492 1.518 0.00 0.00 H+0 HETATM 134 H UNK 0 5.889 6.890 -0.826 0.00 0.00 H+0 HETATM 135 H UNK 0 6.307 5.024 -2.334 0.00 0.00 H+0 HETATM 136 H UNK 0 6.046 2.739 -1.574 0.00 0.00 H+0 HETATM 137 H UNK 0 2.922 3.435 -0.029 0.00 0.00 H+0 HETATM 138 H UNK 0 0.554 2.425 -1.071 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.544 4.494 -0.606 0.00 0.00 H+0 HETATM 140 H UNK 0 1.148 4.801 -0.998 0.00 0.00 H+0 HETATM 141 H UNK 0 0.095 6.236 0.670 0.00 0.00 H+0 HETATM 142 H UNK 0 -1.069 4.310 1.806 0.00 0.00 H+0 HETATM 143 H UNK 0 0.401 4.390 2.965 0.00 0.00 H+0 HETATM 144 H UNK 0 -0.647 5.777 2.702 0.00 0.00 H+0 HETATM 145 H UNK 0 2.543 4.750 1.733 0.00 0.00 H+0 HETATM 146 H UNK 0 2.551 6.165 0.625 0.00 0.00 H+0 HETATM 147 H UNK 0 1.958 6.277 2.367 0.00 0.00 H+0 HETATM 148 H UNK 0 -1.595 2.183 -0.600 0.00 0.00 H+0 HETATM 149 H UNK 0 -2.543 1.884 2.190 0.00 0.00 H+0 HETATM 150 H UNK 0 -4.303 -0.929 0.907 0.00 0.00 H+0 HETATM 151 H UNK 0 -2.238 -2.389 2.446 0.00 0.00 H+0 HETATM 152 H UNK 0 -3.467 -3.780 4.338 0.00 0.00 H+0 HETATM 153 H UNK 0 -6.393 -3.522 3.957 0.00 0.00 H+0 HETATM 154 H UNK 0 -5.669 -5.734 4.524 0.00 0.00 H+0 HETATM 155 H UNK 0 -6.737 -5.049 5.751 0.00 0.00 H+0 HETATM 156 H UNK 0 -3.689 -5.577 5.930 0.00 0.00 H+0 HETATM 157 H UNK 0 -4.252 -3.462 7.269 0.00 0.00 H+0 HETATM 158 H UNK 0 -5.575 -4.437 8.079 0.00 0.00 H+0 HETATM 159 H UNK 0 -3.878 -4.891 8.252 0.00 0.00 H+0 HETATM 160 H UNK 0 -4.532 -7.048 7.767 0.00 0.00 H+0 HETATM 161 H UNK 0 -5.277 -7.473 6.134 0.00 0.00 H+0 HETATM 162 H UNK 0 -6.170 -6.471 7.367 0.00 0.00 H+0 HETATM 163 H UNK 0 -7.513 -3.321 6.589 0.00 0.00 H+0 HETATM 164 H UNK 0 -9.048 -0.805 8.047 0.00 0.00 H+0 HETATM 165 H UNK 0 -2.254 -2.984 0.106 0.00 0.00 H+0 HETATM 166 H UNK 0 -2.217 -4.763 2.035 0.00 0.00 H+0 HETATM 167 H UNK 0 -2.192 -5.216 0.305 0.00 0.00 H+0 HETATM 168 H UNK 0 -3.730 -5.390 1.167 0.00 0.00 H+0 HETATM 169 H UNK 0 -5.259 -3.483 0.328 0.00 0.00 H+0 HETATM 170 H UNK 0 -4.426 -2.243 -0.625 0.00 0.00 H+0 HETATM 171 H UNK 0 -4.725 -5.154 -1.117 0.00 0.00 H+0 HETATM 172 H UNK 0 -3.102 -4.420 -1.563 0.00 0.00 H+0 HETATM 173 H UNK 0 -4.621 -3.823 -2.289 0.00 0.00 H+0 HETATM 174 H UNK 0 -3.801 1.484 -0.589 0.00 0.00 H+0 HETATM 175 H UNK 0 -4.974 0.951 2.079 0.00 0.00 H+0 HETATM 176 H UNK 0 -5.698 0.749 0.366 0.00 0.00 H+0 HETATM 177 H UNK 0 -5.762 2.286 1.205 0.00 0.00 H+0 HETATM 178 H UNK 0 -3.785 3.776 1.501 0.00 0.00 H+0 HETATM 179 H UNK 0 -2.896 3.769 -0.028 0.00 0.00 H+0 HETATM 180 H UNK 0 -5.796 4.197 0.610 0.00 0.00 H+0 HETATM 181 H UNK 0 -5.550 3.100 -0.793 0.00 0.00 H+0 HETATM 182 H UNK 0 -4.868 4.784 -0.819 0.00 0.00 H+0 CONECT 1 2 86 87 88 CONECT 2 1 3 89 CONECT 3 2 4 22 CONECT 4 3 5 90 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 11 91 CONECT 8 7 9 92 93 CONECT 9 8 10 94 95 CONECT 10 9 96 CONECT 11 7 12 97 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 98 99 CONECT 15 14 16 17 100 CONECT 16 15 101 102 CONECT 17 15 18 103 104 CONECT 18 17 19 105 106 CONECT 19 18 20 107 108 CONECT 20 19 21 109 110 CONECT 21 20 111 112 113 CONECT 22 3 23 24 CONECT 23 22 CONECT 24 22 25 29 CONECT 25 24 26 114 115 CONECT 26 25 27 28 116 CONECT 27 26 117 CONECT 28 26 29 118 119 CONECT 29 28 30 24 120 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 121 CONECT 33 32 34 37 122 CONECT 34 33 35 123 124 CONECT 35 34 36 125 126 CONECT 36 35 127 CONECT 37 33 38 39 CONECT 38 37 CONECT 39 37 40 128 CONECT 40 39 41 48 129 CONECT 41 40 42 130 131 CONECT 42 41 43 47 CONECT 43 42 44 132 CONECT 44 43 45 133 CONECT 45 44 46 134 CONECT 46 45 47 135 CONECT 47 46 42 136 CONECT 48 40 49 50 CONECT 49 48 CONECT 50 48 51 137 CONECT 51 50 52 56 138 CONECT 52 51 53 139 140 CONECT 53 52 54 55 141 CONECT 54 53 142 143 144 CONECT 55 53 145 146 147 CONECT 56 51 57 58 CONECT 57 56 CONECT 58 56 59 148 CONECT 59 58 60 82 149 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 63 150 CONECT 63 62 64 78 151 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 152 CONECT 67 66 68 72 153 CONECT 68 67 69 154 155 CONECT 69 68 70 71 156 CONECT 70 69 157 158 159 CONECT 71 69 160 161 162 CONECT 72 67 73 74 CONECT 73 72 CONECT 74 72 75 163 CONECT 75 74 76 77 CONECT 76 75 CONECT 77 75 164 CONECT 78 63 79 80 165 CONECT 79 78 166 167 168 CONECT 80 78 81 169 170 CONECT 81 80 171 172 173 CONECT 82 59 83 84 174 CONECT 83 82 175 176 177 CONECT 84 82 85 178 179 CONECT 85 84 180 181 182 CONECT 86 1 CONECT 87 1 CONECT 88 1 CONECT 89 2 CONECT 90 4 CONECT 91 7 CONECT 92 8 CONECT 93 8 CONECT 94 9 CONECT 95 9 CONECT 96 10 CONECT 97 11 CONECT 98 14 CONECT 99 14 CONECT 100 15 CONECT 101 16 CONECT 102 16 CONECT 103 17 CONECT 104 17 CONECT 105 18 CONECT 106 18 CONECT 107 19 CONECT 108 19 CONECT 109 20 CONECT 110 20 CONECT 111 21 CONECT 112 21 CONECT 113 21 CONECT 114 25 CONECT 115 25 CONECT 116 26 CONECT 117 27 CONECT 118 28 CONECT 119 28 CONECT 120 29 CONECT 121 32 CONECT 122 33 CONECT 123 34 CONECT 124 34 CONECT 125 35 CONECT 126 35 CONECT 127 36 CONECT 128 39 CONECT 129 40 CONECT 130 41 CONECT 131 41 CONECT 132 43 CONECT 133 44 CONECT 134 45 CONECT 135 46 CONECT 136 47 CONECT 137 50 CONECT 138 51 CONECT 139 52 CONECT 140 52 CONECT 141 53 CONECT 142 54 CONECT 143 54 CONECT 144 54 CONECT 145 55 CONECT 146 55 CONECT 147 55 CONECT 148 58 CONECT 149 59 CONECT 150 62 CONECT 151 63 CONECT 152 66 CONECT 153 67 CONECT 154 68 CONECT 155 68 CONECT 156 69 CONECT 157 70 CONECT 158 70 CONECT 159 70 CONECT 160 71 CONECT 161 71 CONECT 162 71 CONECT 163 74 CONECT 164 77 CONECT 165 78 CONECT 166 79 CONECT 167 79 CONECT 168 79 CONECT 169 80 CONECT 170 80 CONECT 171 81 CONECT 172 81 CONECT 173 81 CONECT 174 82 CONECT 175 83 CONECT 176 83 CONECT 177 83 CONECT 178 84 CONECT 179 84 CONECT 180 85 CONECT 181 85 CONECT 182 85 MASTER 0 0 0 0 0 0 0 0 182 0 366 0 END SMILES for NP0019454 ([des-Gly11]acyclolaxaphycin A)[H]OC(=O)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@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)C(\N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])O[H])=C(\[H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C1([H])[H])C([H])([H])C([H])([H])O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0019454 ([des-Gly11]acyclolaxaphycin A)InChI=1S/C59H97N11O15/c1-11-15-17-22-38(60)30-47(74)61-41(23-25-71)50(75)62-40(14-4)58(83)70-32-39(73)31-46(70)55(80)63-42(24-26-72)51(76)65-45(29-37-20-18-16-19-21-37)52(77)64-43(27-33(5)6)53(78)67-49(36(10)13-3)57(82)68-48(35(9)12-2)56(81)66-44(28-34(7)8)54(79)69-59(84)85/h14,16,18-21,33-36,38-39,41-46,48-49,71-73H,11-13,15,17,22-32,60H2,1-10H3,(H,61,74)(H,62,75)(H,63,80)(H,64,77)(H,65,76)(H,66,81)(H,67,78)(H,68,82)(H,69,79)(H,84,85)/b40-14+/t35-,36-,38+,39+,41-,42-,43+,44-,45+,46-,48+,49-/m0/s1 3D Structure for NP0019454 ([des-Gly11]acyclolaxaphycin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C59H97N11O15 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1200.4870 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1199.71656 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(2S)-2-[(2R,3S)-2-[(2S,3S)-2-[(2R)-2-{2-[(2S)-2-{[(2S,4R)-1-[(2E)-2-[(2S)-2-[(3R)-3-aminooctanamido]-4-hydroxybutanamido]but-2-enoyl]-4-hydroxypyrrolidin-2-yl]formamido}-4-hydroxybutanamido]-3-phenylpropanamido}-4-methylpentanamido]-3-methylpentanamido]-3-methylpentanamido]-4-methylpentanoyl]carbamic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-2-[(2R,3S)-2-[(2S,3S)-2-[(2R)-2-{2-[(2S)-2-{[(2S,4R)-1-[(2E)-2-[(2S)-2-[(3R)-3-aminooctanamido]-4-hydroxybutanamido]but-2-enoyl]-4-hydroxypyrrolidin-2-yl]formamido}-4-hydroxybutanamido]-3-phenylpropanamido}-4-methylpentanamido]-3-methylpentanamido]-3-methylpentanamido]-4-methylpentanoylcarbamic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCC[C@@H](N)CC(=O)N[C@@H](CCO)C(=O)N\C(=C\C)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCO)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)NC(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C59H97N11O15/c1-11-15-17-22-38(60)30-47(74)61-41(23-25-71)50(75)62-40(14-4)58(83)70-32-39(73)31-46(70)55(80)63-42(24-26-72)51(76)65-45(29-37-20-18-16-19-21-37)52(77)64-43(27-33(5)6)53(78)67-49(36(10)13-3)57(82)68-48(35(9)12-2)56(81)66-44(28-34(7)8)54(79)69-59(84)85/h14,16,18-21,33-36,38-39,41-46,48-49,71-73H,11-13,15,17,22-32,60H2,1-10H3,(H,61,74)(H,62,75)(H,63,80)(H,64,77)(H,65,76)(H,66,81)(H,67,78)(H,68,82)(H,69,79)(H,84,85)/b40-14+/t35-,36-,38+,39+,41-,42-,43+,44-,45+,46-,48+,49-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HPTJSPDQCNYHJA-CIYMGBEJSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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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 | NPA025833 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 146682309 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
