Showing NP-Card for Cystobactamid 934-2 (NP0016809)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 01:41:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:23:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0016809 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Cystobactamid 934-2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Cystobactamid 934-2 is found in Myxococcus. Based on a literature review very few articles have been published on 3-(butan-2-yloxy)-4-{[(4-{4-[(3S)-3-carboxy-3-[(4-{[hydroxy(4-nitrophenyl)methylidene]amino}phenyl)formamido]-2-methoxypropanamido]benzamido}-2-hydroxy-3-(propan-2-yloxy)phenyl)(hydroxy)methylidene]amino}benzoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0016809 (Cystobactamid 934-2)
Mrv1652307042107233D
114118 0 0 0 0 999 V2000
-13.1842 3.2316 1.9456 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5576 2.2496 2.8735 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.7289 1.1993 2.1508 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.1553 0.2855 3.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2715 0.6051 1.1296 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.4982 0.0866 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7954 -0.3812 -0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.1365 -0.9336 -1.4811 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.5066 -1.4354 -1.7412 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.3203 -1.3070 -0.7909 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.8887 -1.9976 -2.9180 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.2326 -1.0772 -2.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9309 -0.6132 -2.2429 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5632 -0.0491 -1.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2025 0.3192 -0.8520 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.1115 0.0943 -1.6887 C 0 0 0 0 0 0 0 0 0 0 0 0
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M CHG 2 50 1 52 -1
M END
3D MOL for NP0016809 (Cystobactamid 934-2)
RDKit 3D
114118 0 0 0 0 0 0 0 0999 V2000
-13.1842 3.2316 1.9456 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5576 2.2496 2.8735 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7289 1.1993 2.1508 C 0 0 1 0 0 0 0 0 0 0 0 0
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1 2 1 0
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62 63 1 0
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61 25 1 0
56 39 1 0
54 46 1 0
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1 70 1 0
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4 75 1 0
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7 78 1 0
11 79 1 0
12 80 1 0
13 81 1 0
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19 83 1 0
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48 99 1 0
53100 1 0
54101 1 0
55102 1 0
56103 1 0
59104 1 0
60105 1 0
61106 1 0
64107 1 6
65108 1 0
65109 1 0
65110 1 0
66111 1 0
66112 1 0
66113 1 0
68114 1 0
M CHG 2 50 1 52 -1
M END
3D SDF for NP0016809 (Cystobactamid 934-2)
Mrv1652307042107233D
114118 0 0 0 0 999 V2000
-13.1842 3.2316 1.9456 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5576 2.2496 2.8735 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.7289 1.1993 2.1508 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.1553 0.2855 3.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2715 0.6051 1.1296 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.4982 0.0866 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7954 -0.3812 -0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.1365 -0.9336 -1.4811 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.5066 -1.4354 -1.7412 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.3203 -1.3070 -0.7909 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.8887 -1.9976 -2.9180 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.2326 -1.0772 -2.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9309 -0.6132 -2.2429 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5632 -0.0491 -1.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2025 0.3192 -0.8520 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.1115 0.0943 -1.6887 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3137 -0.4952 -2.8006 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7001 0.4399 -1.4341 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7644 -0.2241 -2.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4010 -0.1500 -1.9535 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9235 0.5534 -0.8729 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5145 0.5957 -0.5908 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5993 -0.3514 -1.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5828 -1.3774 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7565 -1.4953 0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5923 -0.4766 -0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9694 -0.7151 -0.1423 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9733 0.2395 -0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7523 1.4213 -0.6394 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4050 -0.1655 -0.1912 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5755 -1.4804 0.1486 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1259 -2.2379 -0.9169 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2118 0.8131 0.6263 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5969 0.4525 0.3941 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4263 1.2914 -0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9399 2.3179 -0.9244 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8177 0.9455 -0.6841 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2195 -0.3711 -0.6927 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5462 -0.7342 -0.9067 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5375 0.2003 -1.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9207 -0.1378 -1.2586 N 0 0 0 0 0 0 0 0 0 0 0 0
14.4264 -1.2854 -0.6383 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6841 -2.0249 0.0616 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8085 -1.7130 -0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5425 -1.4659 -1.8577 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8635 -1.9008 -1.9675 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4439 -2.6001 -0.9157 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7869 -3.0591 -1.0578 N 0 3 0 0 0 4 0 0 0 0 0 0
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20.3560 -3.7553 -0.0347 O 0 5 0 0 0 1 0 0 0 0 0 0
17.7141 -2.8566 0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4006 -2.4102 0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1426 1.5299 -1.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8095 1.9008 -0.9017 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8465 0.7576 2.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6250 0.4333 2.9560 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5298 1.0948 2.3790 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0382 0.5797 -0.9694 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3396 0.6500 -1.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8286 1.1900 -0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4339 1.9336 1.0020 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3203 1.3897 2.2988 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2486 2.0902 3.2741 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9234 1.3727 2.8523 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2334 1.1399 -0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0309 1.8134 0.4428 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.7725 3.2215 0.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0763 4.2901 2.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2906 3.0330 1.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2894 1.6967 3.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8777 2.7898 3.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8032 1.8013 1.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9490 -0.3085 3.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4932 -0.4168 2.6894 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.1801 -2.3581 0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2624 -1.7076 0.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8317 -0.0573 -1.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1149 -1.8216 -1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3559 -3.2323 -0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4124 -2.3701 -1.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0055 1.8424 0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9837 -0.3941 0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4587 -1.1355 -0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8068 -1.7912 -0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5034 0.5045 -1.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1578 -0.9379 -2.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4347 -1.7142 -2.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1663 -3.3972 1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8006 -2.5790 1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8966 2.2762 -1.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5268 2.9408 -0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1918 0.9644 3.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6541 1.3601 -1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7150 1.4962 -1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.6577 2.5101 4.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.0235 1.4435 3.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4566 2.3752 2.8347 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8853 0.9177 3.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3054 0.7174 2.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6227 2.2527 0.9715 H 0 0 0 0 0 0 0 0 0 0 0 0
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5 6 1 0 0 0 0
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56 39 1 0 0 0 0
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1 71 1 0 0 0 0
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2 73 1 0 0 0 0
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4 76 1 0 0 0 0
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12 80 1 0 0 0 0
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19 83 1 0 0 0 0
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22 85 1 0 0 0 0
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48 99 1 0 0 0 0
53100 1 0 0 0 0
54101 1 0 0 0 0
55102 1 0 0 0 0
56103 1 0 0 0 0
59104 1 0 0 0 0
60105 1 0 0 0 0
61106 1 0 0 0 0
64107 1 6 0 0 0
65108 1 0 0 0 0
65109 1 0 0 0 0
65110 1 0 0 0 0
66111 1 0 0 0 0
66112 1 0 0 0 0
66113 1 0 0 0 0
68114 1 0 0 0 0
M CHG 2 50 1 52 -1
M END
> <DATABASE_ID>
NP0016809
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C1=C([H])C([H])=C(N([H])C(=O)C2=C([H])C([H])=C(N([H])C(=O)C3=C([H])C([H])=C(N([H])C(=O)[C@]([H])(OC([H])([H])[H])[C@]([H])(N([H])C(=O)C4=C([H])C([H])=C(N([H])C(=O)C5=C([H])C([H])=C(C([H])=C5[H])[N+]([O-])=O)C([H])=C4[H])C(=O)O[H])C([H])=C3[H])C(OC([H])(C([H])([H])[H])C([H])([H])[H])=C2O[H])C(O[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C47H46N6O15/c1-6-25(4)68-36-23-29(46(60)61)13-21-34(36)50-44(58)33-20-22-35(39(38(33)54)67-24(2)3)51-42(56)26-7-16-31(17-8-26)49-45(59)40(66-5)37(47(62)63)52-43(57)27-9-14-30(15-10-27)48-41(55)28-11-18-32(19-12-28)53(64)65/h7-25,37,40,54H,6H2,1-5H3,(H,48,55)(H,49,59)(H,50,58)(H,51,56)(H,52,57)(H,60,61)(H,62,63)/t25-,37+,40-/m1/s1
> <INCHI_KEY>
SDUQIQZQDLXYQH-UGNGEPNOSA-N
> <FORMULA>
C47H46N6O15
> <MOLECULAR_WEIGHT>
934.912
> <EXACT_MASS>
934.302114805
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
114
> <JCHEM_AVERAGE_POLARIZABILITY>
99.1057224360239
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
({4-[(4-{[(1S,2R)-2-[(4-{[4-({2-[(2R)-butan-2-yloxy]-4-carboxyphenyl}carbamoyl)-3-hydroxy-2-(propan-2-yloxy)phenyl]carbamoyl}phenyl)carbamoyl]-1-carboxy-2-methoxyethyl]carbamoyl}phenyl)carbamoyl]phenyl}nitro)-lambda1-oxidanyl
> <ALOGPS_LOGP>
4.37
> <JCHEM_LOGP>
6.138369772333334
> <ALOGPS_LOGS>
-6.14
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.018918127231536
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1561757305074276
> <JCHEM_PKA_STRONGEST_BASIC>
-5.426709918801891
> <JCHEM_POLAR_SURFACE_AREA>
311.16
> <JCHEM_REFRACTIVITY>
248.957
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.79e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
{4-[(4-{[(1S,2R)-2-[(4-{[4-({2-[(2R)-butan-2-yloxy]-4-carboxyphenyl}carbamoyl)-3-hydroxy-2-isopropoxyphenyl]carbamoyl}phenyl)carbamoyl]-1-carboxy-2-methoxyethyl]carbamoyl}phenyl)carbamoyl]phenylnitro}-lambda1-oxidanyl
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0016809 (Cystobactamid 934-2)
RDKit 3D
114118 0 0 0 0 0 0 0 0999 V2000
-13.1842 3.2316 1.9456 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5576 2.2496 2.8735 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7289 1.1993 2.1508 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.1553 0.2855 3.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2715 0.6051 1.1296 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.4982 0.0866 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7954 -0.3812 -0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.1365 -0.9336 -1.4811 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.5066 -1.4354 -1.7412 C 0 0 0 0 0 0 0 0 0 0 0 0
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-15.8887 -1.9976 -2.9180 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.2326 -1.0772 -2.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
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-11.5632 -0.0491 -1.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2025 0.3192 -0.8520 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.1115 0.0943 -1.6887 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.7644 -0.2241 -2.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4010 -0.1500 -1.9535 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9235 0.5534 -0.8729 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5145 0.5957 -0.5908 N 0 0 0 0 0 0 0 0 0 0 0 0
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0.7565 -1.4953 0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5923 -0.4766 -0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9694 -0.7151 -0.1423 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9733 0.2395 -0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7523 1.4213 -0.6394 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4050 -0.1655 -0.1912 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5755 -1.4804 0.1486 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1259 -2.2379 -0.9169 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2118 0.8131 0.6263 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5969 0.4525 0.3941 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4263 1.2914 -0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9399 2.3179 -0.9244 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8177 0.9455 -0.6841 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2195 -0.3711 -0.6927 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5462 -0.7342 -0.9067 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5375 0.2003 -1.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9207 -0.1378 -1.2586 N 0 0 0 0 0 0 0 0 0 0 0 0
14.4264 -1.2854 -0.6383 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6841 -2.0249 0.0616 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8085 -1.7130 -0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5425 -1.4659 -1.8577 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8635 -1.9008 -1.9675 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4439 -2.6001 -0.9157 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7869 -3.0591 -1.0578 N 0 0 0 0 0 4 0 0 0 0 0 0
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20.3560 -3.7553 -0.0347 O 0 0 0 0 0 1 0 0 0 0 0 0
17.7141 -2.8566 0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4006 -2.4102 0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1426 1.5299 -1.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8095 1.9008 -0.9017 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8465 0.7576 2.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6250 0.4333 2.9560 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5298 1.0948 2.3790 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0382 0.5797 -0.9694 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3396 0.6500 -1.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8286 1.1900 -0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4339 1.9336 1.0020 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3203 1.3897 2.2988 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2486 2.0902 3.2741 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9234 1.3727 2.8523 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2334 1.1399 -0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0309 1.8134 0.4428 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.7725 3.2215 0.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0763 4.2901 2.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2906 3.0330 1.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2894 1.6967 3.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8777 2.7898 3.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8032 1.8013 1.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9490 -0.3085 3.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4932 -0.4168 2.6894 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4961 0.8280 3.9425 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5851 -0.3012 0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.3628 -2.6778 -3.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4800 -1.5123 -3.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2704 -0.7288 -3.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0323 0.8061 0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0978 -0.7746 -3.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7194 -0.6467 -2.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1158 1.4235 -0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2635 -2.1453 0.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1801 -2.3581 0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2624 -1.7076 0.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8317 -0.0573 -1.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1149 -1.8216 -1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3559 -3.2323 -0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4124 -2.3701 -1.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0055 1.8424 0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9837 -0.3941 0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4587 -1.1355 -0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8068 -1.7912 -0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5034 0.5045 -1.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1578 -0.9379 -2.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4347 -1.7142 -2.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1663 -3.3972 1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8006 -2.5790 1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8966 2.2762 -1.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5268 2.9408 -0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1918 0.9644 3.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6541 1.3601 -1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7150 1.4962 -1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6403 0.3295 2.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6577 2.5101 4.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8272 2.9226 2.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0235 1.4435 3.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4566 2.3752 2.8347 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8853 0.9177 3.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3054 0.7174 2.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6227 2.2527 0.9715 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
8 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 1 0
23 24 2 0
23 25 1 0
25 26 2 0
26 27 1 0
27 28 2 0
28 29 1 0
29 30 1 0
30 31 2 0
30 32 1 0
32 33 1 0
33 34 1 0
32 35 1 0
35 36 1 0
36 37 1 0
37 38 2 0
37 39 1 0
39 40 2 0
40 41 1 0
41 42 2 0
42 43 1 0
43 44 1 0
44 45 2 0
44 46 1 0
46 47 2 0
47 48 1 0
48 49 2 0
49 50 1 0
50 51 2 0
50 52 1 0
49 53 1 0
53 54 2 0
42 55 1 0
55 56 2 0
35 57 1 0
57 58 2 0
57 59 1 0
28 60 1 0
60 61 2 0
21 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
64 66 1 0
62 67 2 0
67 68 1 0
14 6 1 0
67 18 1 0
61 25 1 0
56 39 1 0
54 46 1 0
1 69 1 0
1 70 1 0
1 71 1 0
2 72 1 0
2 73 1 0
3 74 1 6
4 75 1 0
4 76 1 0
4 77 1 0
7 78 1 0
11 79 1 0
12 80 1 0
13 81 1 0
15 82 1 0
19 83 1 0
20 84 1 0
22 85 1 0
26 86 1 0
27 87 1 0
29 88 1 0
32 89 1 6
34 90 1 0
34 91 1 0
34 92 1 0
35 93 1 6
36 94 1 0
40 95 1 0
41 96 1 0
43 97 1 0
47 98 1 0
48 99 1 0
53100 1 0
54101 1 0
55102 1 0
56103 1 0
59104 1 0
60105 1 0
61106 1 0
64107 1 6
65108 1 0
65109 1 0
65110 1 0
66111 1 0
66112 1 0
66113 1 0
68114 1 0
M CHG 2 50 1 52 -1
M END
PDB for NP0016809 (Cystobactamid 934-2)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 -13.184 3.232 1.946 0.00 0.00 C+0 HETATM 2 C UNK 0 -12.558 2.250 2.874 0.00 0.00 C+0 HETATM 3 C UNK 0 -11.729 1.199 2.151 0.00 0.00 C+0 HETATM 4 C UNK 0 -11.155 0.286 3.247 0.00 0.00 C+0 HETATM 5 O UNK 0 -12.271 0.605 1.130 0.00 0.00 O+0 HETATM 6 C UNK 0 -12.498 0.087 -0.037 0.00 0.00 C+0 HETATM 7 C UNK 0 -13.795 -0.381 -0.306 0.00 0.00 C+0 HETATM 8 C UNK 0 -14.136 -0.934 -1.481 0.00 0.00 C+0 HETATM 9 C UNK 0 -15.507 -1.435 -1.741 0.00 0.00 C+0 HETATM 10 O UNK 0 -16.320 -1.307 -0.791 0.00 0.00 O+0 HETATM 11 O UNK 0 -15.889 -1.998 -2.918 0.00 0.00 O+0 HETATM 12 C UNK 0 -13.233 -1.077 -2.496 0.00 0.00 C+0 HETATM 13 C UNK 0 -11.931 -0.613 -2.243 0.00 0.00 C+0 HETATM 14 C UNK 0 -11.563 -0.049 -1.052 0.00 0.00 C+0 HETATM 15 N UNK 0 -10.203 0.319 -0.852 0.00 0.00 N+0 HETATM 16 C UNK 0 -9.111 0.094 -1.689 0.00 0.00 C+0 HETATM 17 O UNK 0 -9.314 -0.495 -2.801 0.00 0.00 O+0 HETATM 18 C UNK 0 -7.700 0.440 -1.434 0.00 0.00 C+0 HETATM 19 C UNK 0 -6.764 -0.224 -2.258 0.00 0.00 C+0 HETATM 20 C UNK 0 -5.401 -0.150 -1.954 0.00 0.00 C+0 HETATM 21 C UNK 0 -4.923 0.553 -0.873 0.00 0.00 C+0 HETATM 22 N UNK 0 -3.515 0.596 -0.591 0.00 0.00 N+0 HETATM 23 C UNK 0 -2.599 -0.351 -1.011 0.00 0.00 C+0 HETATM 24 O UNK 0 -3.017 -1.350 -1.716 0.00 0.00 O+0 HETATM 25 C UNK 0 -1.182 -0.324 -0.714 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.583 -1.377 -0.035 0.00 0.00 C+0 HETATM 27 C UNK 0 0.757 -1.495 0.192 0.00 0.00 C+0 HETATM 28 C UNK 0 1.592 -0.477 -0.299 0.00 0.00 C+0 HETATM 29 N UNK 0 2.969 -0.715 -0.142 0.00 0.00 N+0 HETATM 30 C UNK 0 3.973 0.240 -0.341 0.00 0.00 C+0 HETATM 31 O UNK 0 3.752 1.421 -0.639 0.00 0.00 O+0 HETATM 32 C UNK 0 5.405 -0.166 -0.191 0.00 0.00 C+0 HETATM 33 O UNK 0 5.575 -1.480 0.149 0.00 0.00 O+0 HETATM 34 C UNK 0 6.126 -2.238 -0.917 0.00 0.00 C+0 HETATM 35 C UNK 0 6.212 0.813 0.626 0.00 0.00 C+0 HETATM 36 N UNK 0 7.597 0.453 0.394 0.00 0.00 N+0 HETATM 37 C UNK 0 8.426 1.291 -0.429 0.00 0.00 C+0 HETATM 38 O UNK 0 7.940 2.318 -0.924 0.00 0.00 O+0 HETATM 39 C UNK 0 9.818 0.946 -0.684 0.00 0.00 C+0 HETATM 40 C UNK 0 10.220 -0.371 -0.693 0.00 0.00 C+0 HETATM 41 C UNK 0 11.546 -0.734 -0.907 0.00 0.00 C+0 HETATM 42 C UNK 0 12.537 0.200 -1.118 0.00 0.00 C+0 HETATM 43 N UNK 0 13.921 -0.138 -1.259 0.00 0.00 N+0 HETATM 44 C UNK 0 14.426 -1.285 -0.638 0.00 0.00 C+0 HETATM 45 O UNK 0 13.684 -2.025 0.062 0.00 0.00 O+0 HETATM 46 C UNK 0 15.809 -1.713 -0.738 0.00 0.00 C+0 HETATM 47 C UNK 0 16.543 -1.466 -1.858 0.00 0.00 C+0 HETATM 48 C UNK 0 17.863 -1.901 -1.968 0.00 0.00 C+0 HETATM 49 C UNK 0 18.444 -2.600 -0.916 0.00 0.00 C+0 HETATM 50 N UNK 0 19.787 -3.059 -1.058 0.00 0.00 N+1 HETATM 51 O UNK 0 20.421 -2.813 -2.117 0.00 0.00 O+0 HETATM 52 O UNK 0 20.356 -3.755 -0.035 0.00 0.00 O-1 HETATM 53 C UNK 0 17.714 -2.857 0.226 0.00 0.00 C+0 HETATM 54 C UNK 0 16.401 -2.410 0.308 0.00 0.00 C+0 HETATM 55 C UNK 0 12.143 1.530 -1.112 0.00 0.00 C+0 HETATM 56 C UNK 0 10.809 1.901 -0.902 0.00 0.00 C+0 HETATM 57 C UNK 0 5.846 0.758 2.042 0.00 0.00 C+0 HETATM 58 O UNK 0 6.625 0.433 2.956 0.00 0.00 O+0 HETATM 59 O UNK 0 4.530 1.095 2.379 0.00 0.00 O+0 HETATM 60 C UNK 0 1.038 0.580 -0.969 0.00 0.00 C+0 HETATM 61 C UNK 0 -0.340 0.650 -1.171 0.00 0.00 C+0 HETATM 62 C UNK 0 -5.829 1.190 -0.104 0.00 0.00 C+0 HETATM 63 O UNK 0 -5.434 1.934 1.002 0.00 0.00 O+0 HETATM 64 C UNK 0 -5.320 1.390 2.299 0.00 0.00 C+0 HETATM 65 C UNK 0 -6.249 2.090 3.274 0.00 0.00 C+0 HETATM 66 C UNK 0 -3.923 1.373 2.852 0.00 0.00 C+0 HETATM 67 C UNK 0 -7.233 1.140 -0.378 0.00 0.00 C+0 HETATM 68 O UNK 0 -8.031 1.813 0.443 0.00 0.00 O+0 HETATM 69 H UNK 0 -12.773 3.221 0.922 0.00 0.00 H+0 HETATM 70 H UNK 0 -13.076 4.290 2.301 0.00 0.00 H+0 HETATM 71 H UNK 0 -14.291 3.033 1.959 0.00 0.00 H+0 HETATM 72 H UNK 0 -13.289 1.697 3.527 0.00 0.00 H+0 HETATM 73 H UNK 0 -11.878 2.790 3.556 0.00 0.00 H+0 HETATM 74 H UNK 0 -10.803 1.801 1.843 0.00 0.00 H+0 HETATM 75 H UNK 0 -11.949 -0.309 3.718 0.00 0.00 H+0 HETATM 76 H UNK 0 -10.493 -0.417 2.689 0.00 0.00 H+0 HETATM 77 H UNK 0 -10.496 0.828 3.942 0.00 0.00 H+0 HETATM 78 H UNK 0 -14.585 -0.301 0.452 0.00 0.00 H+0 HETATM 79 H UNK 0 -15.363 -2.678 -3.414 0.00 0.00 H+0 HETATM 80 H UNK 0 -13.480 -1.512 -3.426 0.00 0.00 H+0 HETATM 81 H UNK 0 -11.270 -0.729 -3.102 0.00 0.00 H+0 HETATM 82 H UNK 0 -10.032 0.806 0.045 0.00 0.00 H+0 HETATM 83 H UNK 0 -7.098 -0.775 -3.109 0.00 0.00 H+0 HETATM 84 H UNK 0 -4.719 -0.647 -2.620 0.00 0.00 H+0 HETATM 85 H UNK 0 -3.116 1.424 -0.037 0.00 0.00 H+0 HETATM 86 H UNK 0 -1.264 -2.145 0.332 0.00 0.00 H+0 HETATM 87 H UNK 0 1.180 -2.358 0.747 0.00 0.00 H+0 HETATM 88 H UNK 0 3.262 -1.708 0.157 0.00 0.00 H+0 HETATM 89 H UNK 0 5.832 -0.057 -1.242 0.00 0.00 H+0 HETATM 90 H UNK 0 7.115 -1.822 -1.213 0.00 0.00 H+0 HETATM 91 H UNK 0 6.356 -3.232 -0.483 0.00 0.00 H+0 HETATM 92 H UNK 0 5.412 -2.370 -1.735 0.00 0.00 H+0 HETATM 93 H UNK 0 6.005 1.842 0.194 0.00 0.00 H+0 HETATM 94 H UNK 0 7.984 -0.394 0.816 0.00 0.00 H+0 HETATM 95 H UNK 0 9.459 -1.135 -0.527 0.00 0.00 H+0 HETATM 96 H UNK 0 11.807 -1.791 -0.946 0.00 0.00 H+0 HETATM 97 H UNK 0 14.503 0.504 -1.823 0.00 0.00 H+0 HETATM 98 H UNK 0 16.158 -0.938 -2.701 0.00 0.00 H+0 HETATM 99 H UNK 0 18.435 -1.714 -2.833 0.00 0.00 H+0 HETATM 100 H UNK 0 18.166 -3.397 1.051 0.00 0.00 H+0 HETATM 101 H UNK 0 15.801 -2.579 1.166 0.00 0.00 H+0 HETATM 102 H UNK 0 12.897 2.276 -1.287 0.00 0.00 H+0 HETATM 103 H UNK 0 10.527 2.941 -0.906 0.00 0.00 H+0 HETATM 104 H UNK 0 4.192 0.964 3.335 0.00 0.00 H+0 HETATM 105 H UNK 0 1.654 1.360 -1.356 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.715 1.496 -1.712 0.00 0.00 H+0 HETATM 107 H UNK 0 -5.640 0.330 2.231 0.00 0.00 H+0 HETATM 108 H UNK 0 -5.658 2.510 4.101 0.00 0.00 H+0 HETATM 109 H UNK 0 -6.827 2.923 2.749 0.00 0.00 H+0 HETATM 110 H UNK 0 -7.024 1.444 3.705 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.457 2.375 2.835 0.00 0.00 H+0 HETATM 112 H UNK 0 -3.885 0.918 3.869 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.305 0.717 2.206 0.00 0.00 H+0 HETATM 114 H UNK 0 -8.623 2.253 0.972 0.00 0.00 H+0 CONECT 1 2 69 70 71 CONECT 2 1 3 72 73 CONECT 3 2 4 5 74 CONECT 4 3 75 76 77 CONECT 5 3 6 CONECT 6 5 7 14 CONECT 7 6 8 78 CONECT 8 7 9 12 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 79 CONECT 12 8 13 80 CONECT 13 12 14 81 CONECT 14 13 15 6 CONECT 15 14 16 82 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 67 CONECT 19 18 20 83 CONECT 20 19 21 84 CONECT 21 20 22 62 CONECT 22 21 23 85 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 61 CONECT 26 25 27 86 CONECT 27 26 28 87 CONECT 28 27 29 60 CONECT 29 28 30 88 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 35 89 CONECT 33 32 34 CONECT 34 33 90 91 92 CONECT 35 32 36 57 93 CONECT 36 35 37 94 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 56 CONECT 40 39 41 95 CONECT 41 40 42 96 CONECT 42 41 43 55 CONECT 43 42 44 97 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 54 CONECT 47 46 48 98 CONECT 48 47 49 99 CONECT 49 48 50 53 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 CONECT 53 49 54 100 CONECT 54 53 46 101 CONECT 55 42 56 102 CONECT 56 55 39 103 CONECT 57 35 58 59 CONECT 58 57 CONECT 59 57 104 CONECT 60 28 61 105 CONECT 61 60 25 106 CONECT 62 21 63 67 CONECT 63 62 64 CONECT 64 63 65 66 107 CONECT 65 64 108 109 110 CONECT 66 64 111 112 113 CONECT 67 62 68 18 CONECT 68 67 114 CONECT 69 1 CONECT 70 1 CONECT 71 1 CONECT 72 2 CONECT 73 2 CONECT 74 3 CONECT 75 4 CONECT 76 4 CONECT 77 4 CONECT 78 7 CONECT 79 11 CONECT 80 12 CONECT 81 13 CONECT 82 15 CONECT 83 19 CONECT 84 20 CONECT 85 22 CONECT 86 26 CONECT 87 27 CONECT 88 29 CONECT 89 32 CONECT 90 34 CONECT 91 34 CONECT 92 34 CONECT 93 35 CONECT 94 36 CONECT 95 40 CONECT 96 41 CONECT 97 43 CONECT 98 47 CONECT 99 48 CONECT 100 53 CONECT 101 54 CONECT 102 55 CONECT 103 56 CONECT 104 59 CONECT 105 60 CONECT 106 61 CONECT 107 64 CONECT 108 65 CONECT 109 65 CONECT 110 65 CONECT 111 66 CONECT 112 66 CONECT 113 66 CONECT 114 68 MASTER 0 0 0 0 0 0 0 0 114 0 236 0 END SMILES for NP0016809 (Cystobactamid 934-2)[H]OC(=O)C1=C([H])C([H])=C(N([H])C(=O)C2=C([H])C([H])=C(N([H])C(=O)C3=C([H])C([H])=C(N([H])C(=O)[C@]([H])(OC([H])([H])[H])[C@]([H])(N([H])C(=O)C4=C([H])C([H])=C(N([H])C(=O)C5=C([H])C([H])=C(C([H])=C5[H])[N+]([O-])=O)C([H])=C4[H])C(=O)O[H])C([H])=C3[H])C(OC([H])(C([H])([H])[H])C([H])([H])[H])=C2O[H])C(O[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])=C1[H] INCHI for NP0016809 (Cystobactamid 934-2)InChI=1S/C47H46N6O15/c1-6-25(4)68-36-23-29(46(60)61)13-21-34(36)50-44(58)33-20-22-35(39(38(33)54)67-24(2)3)51-42(56)26-7-16-31(17-8-26)49-45(59)40(66-5)37(47(62)63)52-43(57)27-9-14-30(15-10-27)48-41(55)28-11-18-32(19-12-28)53(64)65/h7-25,37,40,54H,6H2,1-5H3,(H,48,55)(H,49,59)(H,50,58)(H,51,56)(H,52,57)(H,60,61)(H,62,63)/t25-,37+,40-/m1/s1 3D Structure for NP0016809 (Cystobactamid 934-2) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C47H46N6O15 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 934.9120 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 934.30211 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | ({4-[(4-{[(1S,2R)-2-[(4-{[4-({2-[(2R)-butan-2-yloxy]-4-carboxyphenyl}carbamoyl)-3-hydroxy-2-(propan-2-yloxy)phenyl]carbamoyl}phenyl)carbamoyl]-1-carboxy-2-methoxyethyl]carbamoyl}phenyl)carbamoyl]phenyl}nitro)-lambda1-oxidanyl | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | {4-[(4-{[(1S,2R)-2-[(4-{[4-({2-[(2R)-butan-2-yloxy]-4-carboxyphenyl}carbamoyl)-3-hydroxy-2-isopropoxyphenyl]carbamoyl}phenyl)carbamoyl]-1-carboxy-2-methoxyethyl]carbamoyl}phenyl)carbamoyl]phenylnitro}-lambda1-oxidanyl | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)OC1=C(NC(=O)C2=C(O)C(OC(C)C)=C(NC(=O)C3=CC=C(NC(=O)C(OC)[C@H](NC(=O)C4=CC=C(NC(=O)C5=CC=C(C=C5)[N+]([O-])=O)C=C4)C(O)=O)C=C3)C=C2)C=CC(=C1)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C47H46N6O15/c1-6-25(4)68-36-23-29(46(60)61)13-21-34(36)50-44(58)33-20-22-35(39(38(33)54)67-24(2)3)51-42(56)26-7-16-31(17-8-26)49-45(59)40(66-5)37(47(62)63)52-43(57)27-9-14-30(15-10-27)48-41(55)28-11-18-32(19-12-28)53(64)65/h7-25,37,40,54H,6H2,1-5H3,(H,48,55)(H,49,59)(H,50,58)(H,51,56)(H,52,57)(H,60,61)(H,62,63)/t25?,37-,40?/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SDUQIQZQDLXYQH-UGNGEPNOSA-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 | NPA028532 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146684635 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
