Showing NP-Card for CB-182130 (NP0009583)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 19:12:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:03:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0009583 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | CB-182130 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | CB-182130 is found in Streptomyces fradiae. Based on a literature review very few articles have been published on (4R)-4-{[(1S)-1-{[(3S,9R,15S,18R,21S,24S,30S,31R)-18-(4-aminobutyl)-3-(butan-2-yl)-6-(2-carboxyethyl)-15,21-bis(carboxymethyl)-5,8,11,14,17,20,23,26-octahydroxy-9-[(C-hydroxycarbonimidoyl)methyl]-24,28,31-trimethyl-2,29-dioxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriaconta-4,7,10,13,16,19,22,25-octaen-30-yl]-C-hydroxycarbonimidoyl}-2-carboxy-2-hydroxyethyl]-C-hydroxycarbonimidoyl}-4-{[(2S)-1-hydroxy-2-[(1-hydroxy-8-methyldecylidene)amino]-3-(1H-indol-3-yl)propylidene]amino}butanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0009583 (CB-182130)
Mrv1652307012120333D
223225 0 0 0 0 999 V2000
19.2561 -0.1976 1.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9721 -0.8004 0.9846 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0009583 (CB-182130)
RDKit 3D
223225 0 0 0 0 0 0 0 0999 V2000
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111221 1 6
112222 1 0
115223 1 0
M END
3D SDF for NP0009583 (CB-182130)
Mrv1652307012120333D
223225 0 0 0 0 999 V2000
19.2561 -0.1976 1.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9721 -0.8004 0.9846 C 0 0 2 0 0 0 0 0 0 0 0 0
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4122 1 0 0 0 0
4123 1 0 0 0 0
4124 1 0 0 0 0
5125 1 0 0 0 0
5126 1 0 0 0 0
6127 1 0 0 0 0
6128 1 0 0 0 0
7129 1 0 0 0 0
7130 1 0 0 0 0
8131 1 0 0 0 0
8132 1 0 0 0 0
9133 1 0 0 0 0
9134 1 0 0 0 0
10135 1 0 0 0 0
10136 1 0 0 0 0
13137 1 0 0 0 0
14138 1 1 0 0 0
15139 1 0 0 0 0
15140 1 0 0 0 0
17141 1 0 0 0 0
18142 1 0 0 0 0
20143 1 0 0 0 0
21144 1 0 0 0 0
22145 1 0 0 0 0
23146 1 0 0 0 0
27147 1 0 0 0 0
28148 1 1 0 0 0
29149 1 0 0 0 0
29150 1 0 0 0 0
30151 1 0 0 0 0
30152 1 0 0 0 0
33153 1 0 0 0 0
36154 1 0 0 0 0
37155 1 6 0 0 0
40156 1 0 0 0 0
41157 1 1 0 0 0
45158 1 0 0 0 0
45159 1 0 0 0 0
45160 1 0 0 0 0
46161 1 0 0 0 0
46162 1 0 0 0 0
49163 1 0 0 0 0
50164 1 6 0 0 0
51165 1 0 0 0 0
51166 1 0 0 0 0
51167 1 0 0 0 0
54168 1 0 0 0 0
55169 1 6 0 0 0
56170 1 0 0 0 0
56171 1 0 0 0 0
59172 1 0 0 0 0
62173 1 0 0 0 0
63174 1 1 0 0 0
64175 1 0 0 0 0
64176 1 0 0 0 0
65177 1 0 0 0 0
65178 1 0 0 0 0
66179 1 0 0 0 0
66180 1 0 0 0 0
67181 1 0 0 0 0
67182 1 0 0 0 0
68183 1 0 0 0 0
68184 1 0 0 0 0
71185 1 0 0 0 0
72186 1 6 0 0 0
73187 1 0 0 0 0
73188 1 0 0 0 0
76189 1 0 0 0 0
79190 1 0 0 0 0
80191 1 0 0 0 0
80192 1 0 0 0 0
83193 1 0 0 0 0
84194 1 6 0 0 0
85195 1 0 0 0 0
85196 1 0 0 0 0
87197 1 0 0 0 0
87198 1 0 0 0 0
91199 1 0 0 0 0
92200 1 1 0 0 0
93201 1 0 0 0 0
93202 1 0 0 0 0
94203 1 0 0 0 0
94204 1 0 0 0 0
97205 1 0 0 0 0
100206 1 0 0 0 0
101207 1 6 0 0 0
102208 1 1 0 0 0
103209 1 0 0 0 0
103210 1 0 0 0 0
103211 1 0 0 0 0
104212 1 0 0 0 0
104213 1 0 0 0 0
105214 1 0 0 0 0
105215 1 0 0 0 0
105216 1 0 0 0 0
109217 1 1 0 0 0
110218 1 0 0 0 0
110219 1 0 0 0 0
110220 1 0 0 0 0
111221 1 6 0 0 0
112222 1 0 0 0 0
115223 1 0 0 0 0
M END
> <DATABASE_ID>
NP0009583
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([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(=O)N([H])[C@]([H])(C(=O)N([H])[C@]1([H])C(=O)N(C([H])([H])[H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)O[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C(=O)O[H])C([H])([H])[H])[C@]([H])(O[H])C(=O)O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C72H108N16O27/c1-8-35(3)18-12-10-11-13-22-50(90)78-45(28-39-32-75-41-20-15-14-19-40(39)41)66(107)81-44(24-26-54(95)96)65(106)87-59(60(101)71(112)113)69(110)86-58-38(6)115-72(114)57(36(4)9-2)85-64(105)43(23-25-53(93)94)82-67(108)46(29-49(74)89)79-51(91)33-76-62(103)47(30-55(97)98)84-63(104)42(21-16-17-27-73)80-68(109)48(31-56(99)100)83-61(102)37(5)77-52(92)34-88(7)70(58)111/h14-15,19-20,32,35-38,42-48,57-60,75,101H,8-13,16-18,21-31,33-34,73H2,1-7H3,(H2,74,89)(H,76,103)(H,77,92)(H,78,90)(H,79,91)(H,80,109)(H,81,107)(H,82,108)(H,83,102)(H,84,104)(H,85,105)(H,86,110)(H,87,106)(H,93,94)(H,95,96)(H,97,98)(H,99,100)(H,112,113)/t35-,36+,37+,38-,42-,43-,44-,45+,46-,47+,48+,57+,58+,59+,60+/m1/s1
> <INCHI_KEY>
QQFZPBYCPGSPQM-QFDKOERDSA-N
> <FORMULA>
C72H108N16O27
> <MOLECULAR_WEIGHT>
1629.741
> <EXACT_MASS>
1628.756982282
> <JCHEM_ACCEPTOR_COUNT>
27
> <JCHEM_ATOM_COUNT>
223
> <JCHEM_AVERAGE_POLARIZABILITY>
165.9985102104667
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
21
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4R)-4-{[(1S,2S)-1-{[(3S,6R,9R,15S,18R,21S,24S,30S,31R)-18-(4-aminobutyl)-3-[(2S)-butan-2-yl]-9-(carbamoylmethyl)-6-(2-carboxyethyl)-15,21-bis(carboxymethyl)-24,28,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl]carbamoyl}-2-carboxy-2-hydroxyethyl]carbamoyl}-4-[(2S)-3-(1H-indol-3-yl)-2-[(8R)-8-methyldecanamido]propanamido]butanoic acid
> <JCHEM_LOGP>
-8.419692596964858
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
3.193905849062541
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7156246513387163
> <JCHEM_PKA_STRONGEST_BASIC>
10.183154482869732
> <JCHEM_POLAR_SURFACE_AREA>
687.44
> <JCHEM_REFRACTIVITY>
392.76870000000025
> <JCHEM_ROTATABLE_BOND_COUNT>
37
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-{[(1S,2S)-1-{[(3S,6R,9R,15S,18R,21S,24S,30S,31R)-18-(4-aminobutyl)-3-[(2S)-butan-2-yl]-9-(carbamoylmethyl)-6-(2-carboxyethyl)-15,21-bis(carboxymethyl)-24,28,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl]carbamoyl}-2-carboxy-2-hydroxyethyl]carbamoyl}-4-[(2S)-3-(1H-indol-3-yl)-2-[(8R)-8-methyldecanamido]propanamido]butanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0009583 (CB-182130)
RDKit 3D
223225 0 0 0 0 0 0 0 0999 V2000
19.2561 -0.1976 1.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9721 -0.8004 0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0137 -1.1733 -0.4701 C 0 0 1 0 0 0 0 0 0 0 0 0
19.0640 -2.1903 -0.8041 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6499 -1.7499 -0.8644 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6600 -2.1164 -2.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3948 -2.6909 -2.8225 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1803 -1.7903 -2.6554 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0424 -2.5129 -3.3416 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7356 -1.8061 -3.2871 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1982 -1.7019 -1.9297 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7048 -2.2644 -0.9364 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0072 -0.9183 -1.6886 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3758 -0.7921 -0.4093 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7796 0.5166 0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2491 0.4571 0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3070 1.0125 -0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4195 0.6432 0.4603 N 0 0 0 0 0 0 0 0 0 0 0 0
13.1084 -0.1421 1.5279 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8750 -0.7679 2.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2900 -1.5182 3.4996 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9265 -1.6367 3.5208 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1153 -1.0308 2.5735 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7411 -0.2846 1.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9205 -0.9588 -0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3741 -1.0185 -1.6336 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0856 -1.0654 0.6508 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6953 -1.2288 0.6512 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2401 -2.6065 0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6179 -3.6904 1.3156 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9948 -4.0704 1.5028 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9743 -3.6256 0.8993 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3358 -5.0676 2.4787 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9058 -0.1904 -0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4825 0.6837 -0.7347 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5234 -0.2822 -0.0175 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5451 0.6404 -0.6575 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6787 1.1843 0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1684 1.2686 1.5539 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3544 1.6243 0.2484 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4057 2.1420 1.3919 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.3354 -1.4226 2.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0024 0.0009 0.9142 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0832 -0.9625 -0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
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-10.2461 -3.3949 -1.2133 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.2469 -3.9677 -2.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1802 -5.4651 -2.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
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-13.0493 -6.4476 0.8659 N 0 0 0 0 0 0 0 0 0 0 0 0
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-11.2057 -1.0928 -0.4336 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.6280 -0.9060 -0.5445 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.1996 -0.5121 0.8209 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9658 -1.5478 1.8507 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5295 -1.5198 2.9666 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0946 -2.5854 1.5784 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.9995 0.1392 -1.5294 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8263 -0.2077 -2.4352 O 0 0 0 0 0 0 0 0 0 0 0 0
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-11.1801 1.9437 -1.6832 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8676 2.8101 -0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8069 3.1605 0.2250 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5617 3.2875 -0.2137 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.3442 2.6889 -0.7103 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0155 1.4065 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8379 1.5400 1.4455 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9341 1.7611 2.3193 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6883 1.4572 1.9454 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2353 3.6400 -0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2895 4.2233 -2.0668 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1785 4.0098 -0.1024 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0568 4.7802 1.0926 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9171 5.9962 1.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7705 7.0533 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6857 8.1856 0.5118 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8073 9.1820 -0.2677 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4273 8.1546 1.6758 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6617 4.9955 1.5336 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2730 4.5869 2.6968 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6198 5.6327 0.8081 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2476 5.4684 -0.5508 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3675 6.6651 -0.9642 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9562 6.5019 -2.4242 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0754 7.9641 -0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1770 9.0924 -1.1479 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4603 4.2387 -0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8296 3.6577 -1.9372 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4440 3.7031 -0.1560 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2641 3.3131 1.1473 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7758 4.4912 2.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8905 -0.0144 -1.8206 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0290 0.8578 -2.4458 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1722 -1.2517 -1.5532 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7101 -2.1938 -0.9383 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1309 -1.4087 -1.9783 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4717 -0.5499 2.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
19.1633 0.9163 1.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
20.1030 -0.4341 0.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1580 -0.0561 1.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7099 -1.6728 1.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1883 -0.2450 -1.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
19.4355 -1.9837 -1.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
18.6448 -3.2264 -0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
19.8843 -2.2076 -0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5393 -2.6788 -0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8829 -1.0341 -0.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4636 -2.8978 -2.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9356 -1.2465 -2.9544 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4738 -2.9285 -3.9026 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1542 -3.6693 -2.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4101 -0.8263 -3.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9655 -1.5653 -1.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9699 -3.5125 -2.8462 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2984 -2.6997 -4.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8933 -0.7820 -3.7138 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0387 -2.3334 -3.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6042 -0.4146 -2.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7433 -1.6215 0.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2113 0.6243 1.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6021 1.3494 -0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2507 1.6232 -1.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4008 0.9072 0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9660 -0.6685 2.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9162 -2.0034 4.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4482 -2.2241 4.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0582 -1.1287 2.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6580 -0.9967 1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3868 -1.0546 1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1219 -2.6647 0.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6343 -2.9617 -0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2205 -3.3974 2.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0481 -4.6341 1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6101 -4.7990 3.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0918 -1.0654 0.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2326 1.4196 -1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1032 1.5806 -0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4493 2.4711 2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9106 -1.9075 1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1118 -2.0502 2.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2930 -3.9409 -0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0009583 (CB-182130)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 19.256 -0.198 1.484 0.00 0.00 C+0 HETATM 2 C UNK 0 17.972 -0.800 0.985 0.00 0.00 C+0 HETATM 3 C UNK 0 18.014 -1.173 -0.470 0.00 0.00 C+0 HETATM 4 C UNK 0 19.064 -2.190 -0.804 0.00 0.00 C+0 HETATM 5 C UNK 0 16.650 -1.750 -0.864 0.00 0.00 C+0 HETATM 6 C UNK 0 16.660 -2.116 -2.307 0.00 0.00 C+0 HETATM 7 C UNK 0 15.395 -2.691 -2.822 0.00 0.00 C+0 HETATM 8 C UNK 0 14.180 -1.790 -2.655 0.00 0.00 C+0 HETATM 9 C UNK 0 13.042 -2.513 -3.342 0.00 0.00 C+0 HETATM 10 C UNK 0 11.736 -1.806 -3.287 0.00 0.00 C+0 HETATM 11 C UNK 0 11.198 -1.702 -1.930 0.00 0.00 C+0 HETATM 12 O UNK 0 11.705 -2.264 -0.936 0.00 0.00 O+0 HETATM 13 N UNK 0 10.007 -0.918 -1.689 0.00 0.00 N+0 HETATM 14 C UNK 0 9.376 -0.792 -0.409 0.00 0.00 C+0 HETATM 15 C UNK 0 9.780 0.517 0.246 0.00 0.00 C+0 HETATM 16 C UNK 0 11.249 0.457 0.487 0.00 0.00 C+0 HETATM 17 C UNK 0 12.307 1.012 -0.178 0.00 0.00 C+0 HETATM 18 N UNK 0 13.419 0.643 0.460 0.00 0.00 N+0 HETATM 19 C UNK 0 13.108 -0.142 1.528 0.00 0.00 C+0 HETATM 20 C UNK 0 13.875 -0.768 2.499 0.00 0.00 C+0 HETATM 21 C UNK 0 13.290 -1.518 3.500 0.00 0.00 C+0 HETATM 22 C UNK 0 11.927 -1.637 3.521 0.00 0.00 C+0 HETATM 23 C UNK 0 11.115 -1.031 2.574 0.00 0.00 C+0 HETATM 24 C UNK 0 11.741 -0.285 1.584 0.00 0.00 C+0 HETATM 25 C UNK 0 7.920 -0.959 -0.516 0.00 0.00 C+0 HETATM 26 O UNK 0 7.374 -1.018 -1.634 0.00 0.00 O+0 HETATM 27 N UNK 0 7.086 -1.065 0.651 0.00 0.00 N+0 HETATM 28 C UNK 0 5.695 -1.229 0.651 0.00 0.00 C+0 HETATM 29 C UNK 0 5.240 -2.607 0.377 0.00 0.00 C+0 HETATM 30 C UNK 0 5.618 -3.690 1.316 0.00 0.00 C+0 HETATM 31 C UNK 0 6.995 -4.070 1.503 0.00 0.00 C+0 HETATM 32 O UNK 0 7.974 -3.626 0.899 0.00 0.00 O+0 HETATM 33 O UNK 0 7.336 -5.068 2.479 0.00 0.00 O+0 HETATM 34 C UNK 0 4.906 -0.190 -0.099 0.00 0.00 C+0 HETATM 35 O UNK 0 5.482 0.684 -0.735 0.00 0.00 O+0 HETATM 36 N UNK 0 3.523 -0.282 -0.018 0.00 0.00 N+0 HETATM 37 C UNK 0 2.545 0.640 -0.658 0.00 0.00 C+0 HETATM 38 C UNK 0 1.679 1.184 0.385 0.00 0.00 C+0 HETATM 39 O UNK 0 2.168 1.269 1.554 0.00 0.00 O+0 HETATM 40 N UNK 0 0.354 1.624 0.248 0.00 0.00 N+0 HETATM 41 C UNK 0 -0.406 2.142 1.392 0.00 0.00 C+0 HETATM 42 C UNK 0 -1.011 1.023 2.148 0.00 0.00 C+0 HETATM 43 O UNK 0 -0.788 1.061 3.437 0.00 0.00 O+0 HETATM 44 N UNK 0 -1.781 -0.069 1.694 0.00 0.00 N+0 HETATM 45 C UNK 0 -1.335 -1.423 2.066 0.00 0.00 C+0 HETATM 46 C UNK 0 -3.002 0.001 0.914 0.00 0.00 C+0 HETATM 47 C UNK 0 -3.083 -0.963 -0.193 0.00 0.00 C+0 HETATM 48 O UNK 0 -3.293 -0.404 -1.347 0.00 0.00 O+0 HETATM 49 N UNK 0 -2.973 -2.335 -0.212 0.00 0.00 N+0 HETATM 50 C UNK 0 -3.809 -3.366 0.364 0.00 0.00 C+0 HETATM 51 C UNK 0 -2.927 -4.441 1.016 0.00 0.00 C+0 HETATM 52 C UNK 0 -4.912 -2.917 1.206 0.00 0.00 C+0 HETATM 53 O UNK 0 -4.663 -2.628 2.434 0.00 0.00 O+0 HETATM 54 N UNK 0 -6.239 -2.777 0.760 0.00 0.00 N+0 HETATM 55 C UNK 0 -7.072 -3.831 0.199 0.00 0.00 C+0 HETATM 56 C UNK 0 -7.932 -4.457 1.240 0.00 0.00 C+0 HETATM 57 C UNK 0 -8.829 -3.554 1.966 0.00 0.00 C+0 HETATM 58 O UNK 0 -9.620 -3.989 2.842 0.00 0.00 O+0 HETATM 59 O UNK 0 -8.839 -2.189 1.714 0.00 0.00 O+0 HETATM 60 C UNK 0 -7.670 -3.508 -1.095 0.00 0.00 C+0 HETATM 61 O UNK 0 -6.848 -2.834 -1.857 0.00 0.00 O+0 HETATM 62 N UNK 0 -8.927 -3.788 -1.641 0.00 0.00 N+0 HETATM 63 C UNK 0 -10.246 -3.395 -1.213 0.00 0.00 C+0 HETATM 64 C UNK 0 -11.247 -3.968 -2.200 0.00 0.00 C+0 HETATM 65 C UNK 0 -11.180 -5.465 -2.233 0.00 0.00 C+0 HETATM 66 C UNK 0 -11.469 -6.130 -0.905 0.00 0.00 C+0 HETATM 67 C UNK 0 -12.838 -5.771 -0.402 0.00 0.00 C+0 HETATM 68 N UNK 0 -13.049 -6.448 0.866 0.00 0.00 N+0 HETATM 69 C UNK 0 -10.353 -1.916 -1.142 0.00 0.00 C+0 HETATM 70 O UNK 0 -9.476 -1.325 -1.889 0.00 0.00 O+0 HETATM 71 N UNK 0 -11.206 -1.093 -0.434 0.00 0.00 N+0 HETATM 72 C UNK 0 -12.628 -0.906 -0.545 0.00 0.00 C+0 HETATM 73 C UNK 0 -13.200 -0.512 0.821 0.00 0.00 C+0 HETATM 74 C UNK 0 -12.966 -1.548 1.851 0.00 0.00 C+0 HETATM 75 O UNK 0 -13.530 -1.520 2.967 0.00 0.00 O+0 HETATM 76 O UNK 0 -12.095 -2.585 1.578 0.00 0.00 O+0 HETATM 77 C UNK 0 -12.999 0.139 -1.529 0.00 0.00 C+0 HETATM 78 O UNK 0 -13.826 -0.208 -2.435 0.00 0.00 O+0 HETATM 79 N UNK 0 -12.543 1.471 -1.577 0.00 0.00 N+0 HETATM 80 C UNK 0 -11.180 1.944 -1.683 0.00 0.00 C+0 HETATM 81 C UNK 0 -10.868 2.810 -0.533 0.00 0.00 C+0 HETATM 82 O UNK 0 -11.807 3.160 0.225 0.00 0.00 O+0 HETATM 83 N UNK 0 -9.562 3.288 -0.214 0.00 0.00 N+0 HETATM 84 C UNK 0 -8.344 2.689 -0.710 0.00 0.00 C+0 HETATM 85 C UNK 0 -8.015 1.407 -0.019 0.00 0.00 C+0 HETATM 86 C UNK 0 -7.838 1.540 1.446 0.00 0.00 C+0 HETATM 87 N UNK 0 -8.934 1.761 2.319 0.00 0.00 N+0 HETATM 88 O UNK 0 -6.688 1.457 1.945 0.00 0.00 O+0 HETATM 89 C UNK 0 -7.235 3.640 -0.904 0.00 0.00 C+0 HETATM 90 O UNK 0 -7.290 4.223 -2.067 0.00 0.00 O+0 HETATM 91 N UNK 0 -6.178 4.010 -0.102 0.00 0.00 N+0 HETATM 92 C UNK 0 -6.057 4.780 1.093 0.00 0.00 C+0 HETATM 93 C UNK 0 -6.917 5.996 1.224 0.00 0.00 C+0 HETATM 94 C UNK 0 -6.771 7.053 0.210 0.00 0.00 C+0 HETATM 95 C UNK 0 -7.686 8.186 0.512 0.00 0.00 C+0 HETATM 96 O UNK 0 -7.807 9.182 -0.268 0.00 0.00 O+0 HETATM 97 O UNK 0 -8.427 8.155 1.676 0.00 0.00 O+0 HETATM 98 C UNK 0 -4.662 4.995 1.534 0.00 0.00 C+0 HETATM 99 O UNK 0 -4.273 4.587 2.697 0.00 0.00 O+0 HETATM 100 N UNK 0 -3.620 5.633 0.808 0.00 0.00 N+0 HETATM 101 C UNK 0 -3.248 5.468 -0.551 0.00 0.00 C+0 HETATM 102 C UNK 0 -2.368 6.665 -0.964 0.00 0.00 C+0 HETATM 103 C UNK 0 -1.956 6.502 -2.424 0.00 0.00 C+0 HETATM 104 C UNK 0 -3.075 7.964 -0.735 0.00 0.00 C+0 HETATM 105 C UNK 0 -2.177 9.092 -1.148 0.00 0.00 C+0 HETATM 106 C UNK 0 -2.460 4.239 -0.862 0.00 0.00 C+0 HETATM 107 O UNK 0 -2.830 3.658 -1.937 0.00 0.00 O+0 HETATM 108 O UNK 0 -1.444 3.703 -0.156 0.00 0.00 O+0 HETATM 109 C UNK 0 -1.264 3.313 1.147 0.00 0.00 C+0 HETATM 110 C UNK 0 -0.776 4.491 2.018 0.00 0.00 C+0 HETATM 111 C UNK 0 1.891 -0.014 -1.821 0.00 0.00 C+0 HETATM 112 O UNK 0 1.029 0.858 -2.446 0.00 0.00 O+0 HETATM 113 C UNK 0 1.172 -1.252 -1.553 0.00 0.00 C+0 HETATM 114 O UNK 0 1.710 -2.194 -0.938 0.00 0.00 O+0 HETATM 115 O UNK 0 -0.131 -1.409 -1.978 0.00 0.00 O+0 HETATM 116 H UNK 0 19.472 -0.550 2.492 0.00 0.00 H+0 HETATM 117 H UNK 0 19.163 0.916 1.534 0.00 0.00 H+0 HETATM 118 H UNK 0 20.103 -0.434 0.831 0.00 0.00 H+0 HETATM 119 H UNK 0 17.158 -0.056 1.131 0.00 0.00 H+0 HETATM 120 H UNK 0 17.710 -1.673 1.624 0.00 0.00 H+0 HETATM 121 H UNK 0 18.188 -0.245 -1.072 0.00 0.00 H+0 HETATM 122 H UNK 0 19.436 -1.984 -1.840 0.00 0.00 H+0 HETATM 123 H UNK 0 18.645 -3.226 -0.819 0.00 0.00 H+0 HETATM 124 H UNK 0 19.884 -2.208 -0.067 0.00 0.00 H+0 HETATM 125 H UNK 0 16.539 -2.679 -0.266 0.00 0.00 H+0 HETATM 126 H UNK 0 15.883 -1.034 -0.563 0.00 0.00 H+0 HETATM 127 H UNK 0 17.464 -2.898 -2.454 0.00 0.00 H+0 HETATM 128 H UNK 0 16.936 -1.246 -2.954 0.00 0.00 H+0 HETATM 129 H UNK 0 15.474 -2.929 -3.903 0.00 0.00 H+0 HETATM 130 H UNK 0 15.154 -3.669 -2.315 0.00 0.00 H+0 HETATM 131 H UNK 0 14.410 -0.826 -3.152 0.00 0.00 H+0 HETATM 132 H UNK 0 13.966 -1.565 -1.606 0.00 0.00 H+0 HETATM 133 H UNK 0 12.970 -3.513 -2.846 0.00 0.00 H+0 HETATM 134 H UNK 0 13.298 -2.700 -4.420 0.00 0.00 H+0 HETATM 135 H UNK 0 11.893 -0.782 -3.714 0.00 0.00 H+0 HETATM 136 H UNK 0 11.039 -2.333 -3.981 0.00 0.00 H+0 HETATM 137 H UNK 0 9.604 -0.415 -2.544 0.00 0.00 H+0 HETATM 138 H UNK 0 9.743 -1.621 0.278 0.00 0.00 H+0 HETATM 139 H UNK 0 9.211 0.624 1.196 0.00 0.00 H+0 HETATM 140 H UNK 0 9.602 1.349 -0.464 0.00 0.00 H+0 HETATM 141 H UNK 0 12.251 1.623 -1.040 0.00 0.00 H+0 HETATM 142 H UNK 0 14.401 0.907 0.199 0.00 0.00 H+0 HETATM 143 H UNK 0 14.966 -0.669 2.476 0.00 0.00 H+0 HETATM 144 H UNK 0 13.916 -2.003 4.260 0.00 0.00 H+0 HETATM 145 H UNK 0 11.448 -2.224 4.310 0.00 0.00 H+0 HETATM 146 H UNK 0 10.058 -1.129 2.590 0.00 0.00 H+0 HETATM 147 H UNK 0 7.658 -0.997 1.563 0.00 0.00 H+0 HETATM 148 H UNK 0 5.387 -1.055 1.771 0.00 0.00 H+0 HETATM 149 H UNK 0 4.122 -2.665 0.253 0.00 0.00 H+0 HETATM 150 H UNK 0 5.634 -2.962 -0.646 0.00 0.00 H+0 HETATM 151 H UNK 0 5.221 -3.397 2.346 0.00 0.00 H+0 HETATM 152 H UNK 0 5.048 -4.634 1.073 0.00 0.00 H+0 HETATM 153 H UNK 0 7.610 -4.799 3.404 0.00 0.00 H+0 HETATM 154 H UNK 0 3.092 -1.065 0.556 0.00 0.00 H+0 HETATM 155 H UNK 0 3.233 1.420 -1.121 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.103 1.581 -0.673 0.00 0.00 H+0 HETATM 157 H UNK 0 0.449 2.471 2.092 0.00 0.00 H+0 HETATM 158 H UNK 0 -0.911 -1.908 1.164 0.00 0.00 H+0 HETATM 159 H UNK 0 -2.112 -2.050 2.480 0.00 0.00 H+0 HETATM 160 H UNK 0 -0.526 -1.404 2.833 0.00 0.00 H+0 HETATM 161 H UNK 0 -3.183 1.047 0.559 0.00 0.00 H+0 HETATM 162 H UNK 0 -3.874 -0.170 1.619 0.00 0.00 H+0 HETATM 163 H UNK 0 -2.117 -2.747 -0.764 0.00 0.00 H+0 HETATM 164 H UNK 0 -4.293 -3.941 -0.494 0.00 0.00 H+0 HETATM 165 H UNK 0 -2.862 -4.280 2.095 0.00 0.00 H+0 HETATM 166 H UNK 0 -3.326 -5.458 0.835 0.00 0.00 H+0 HETATM 167 H UNK 0 -1.913 -4.442 0.510 0.00 0.00 H+0 HETATM 168 H UNK 0 -6.713 -1.822 0.837 0.00 0.00 H+0 HETATM 169 H UNK 0 -6.294 -4.675 -0.029 0.00 0.00 H+0 HETATM 170 H UNK 0 -7.318 -5.020 2.008 0.00 0.00 H+0 HETATM 171 H UNK 0 -8.493 -5.293 0.723 0.00 0.00 H+0 HETATM 172 H UNK 0 -9.350 -1.523 2.244 0.00 0.00 H+0 HETATM 173 H UNK 0 -8.911 -4.386 -2.545 0.00 0.00 H+0 HETATM 174 H UNK 0 -10.495 -3.853 -0.209 0.00 0.00 H+0 HETATM 175 H UNK 0 -12.284 -3.703 -1.949 0.00 0.00 H+0 HETATM 176 H UNK 0 -10.939 -3.603 -3.199 0.00 0.00 H+0 HETATM 177 H UNK 0 -10.197 -5.862 -2.553 0.00 0.00 H+0 HETATM 178 H UNK 0 -11.902 -5.889 -2.978 0.00 0.00 H+0 HETATM 179 H UNK 0 -10.720 -5.797 -0.173 0.00 0.00 H+0 HETATM 180 H UNK 0 -11.337 -7.235 -0.979 0.00 0.00 H+0 HETATM 181 H UNK 0 -13.579 -6.065 -1.164 0.00 0.00 H+0 HETATM 182 H UNK 0 -12.889 -4.670 -0.217 0.00 0.00 H+0 HETATM 183 H UNK 0 -13.829 -7.136 0.769 0.00 0.00 H+0 HETATM 184 H UNK 0 -12.175 -6.916 1.217 0.00 0.00 H+0 HETATM 185 H UNK 0 -10.774 -0.470 0.329 0.00 0.00 H+0 HETATM 186 H UNK 0 -13.163 -1.842 -0.797 0.00 0.00 H+0 HETATM 187 H UNK 0 -14.281 -0.302 0.744 0.00 0.00 H+0 HETATM 188 H UNK 0 -12.705 0.422 1.187 0.00 0.00 H+0 HETATM 189 H UNK 0 -12.151 -3.497 1.996 0.00 0.00 H+0 HETATM 190 H UNK 0 -13.263 2.261 -1.536 0.00 0.00 H+0 HETATM 191 H UNK 0 -10.436 1.174 -1.886 0.00 0.00 H+0 HETATM 192 H UNK 0 -11.100 2.633 -2.589 0.00 0.00 H+0 HETATM 193 H UNK 0 -9.502 4.124 0.424 0.00 0.00 H+0 HETATM 194 H UNK 0 -8.693 2.312 -1.762 0.00 0.00 H+0 HETATM 195 H UNK 0 -7.100 0.921 -0.481 0.00 0.00 H+0 HETATM 196 H UNK 0 -8.803 0.642 -0.156 0.00 0.00 H+0 HETATM 197 H UNK 0 -9.534 0.990 2.692 0.00 0.00 H+0 HETATM 198 H UNK 0 -9.180 2.725 2.620 0.00 0.00 H+0 HETATM 199 H UNK 0 -5.209 3.628 -0.449 0.00 0.00 H+0 HETATM 200 H UNK 0 -6.496 4.092 1.904 0.00 0.00 H+0 HETATM 201 H UNK 0 -6.699 6.413 2.255 0.00 0.00 H+0 HETATM 202 H UNK 0 -8.002 5.726 1.287 0.00 0.00 H+0 HETATM 203 H UNK 0 -5.761 7.500 0.151 0.00 0.00 H+0 HETATM 204 H UNK 0 -6.986 6.652 -0.811 0.00 0.00 H+0 HETATM 205 H UNK 0 -8.672 7.373 2.227 0.00 0.00 H+0 HETATM 206 H UNK 0 -3.006 6.344 1.353 0.00 0.00 H+0 HETATM 207 H UNK 0 -4.142 5.541 -1.217 0.00 0.00 H+0 HETATM 208 H UNK 0 -1.444 6.691 -0.367 0.00 0.00 H+0 HETATM 209 H UNK 0 -2.714 5.997 -3.027 0.00 0.00 H+0 HETATM 210 H UNK 0 -0.998 5.915 -2.426 0.00 0.00 H+0 HETATM 211 H UNK 0 -1.692 7.518 -2.789 0.00 0.00 H+0 HETATM 212 H UNK 0 -3.992 8.051 -1.354 0.00 0.00 H+0 HETATM 213 H UNK 0 -3.276 8.076 0.351 0.00 0.00 H+0 HETATM 214 H UNK 0 -2.385 9.470 -2.185 0.00 0.00 H+0 HETATM 215 H UNK 0 -1.090 8.868 -1.012 0.00 0.00 H+0 HETATM 216 H UNK 0 -2.390 9.958 -0.483 0.00 0.00 H+0 HETATM 217 H UNK 0 -2.274 3.068 1.590 0.00 0.00 H+0 HETATM 218 H UNK 0 -1.490 4.771 2.791 0.00 0.00 H+0 HETATM 219 H UNK 0 -0.561 5.321 1.323 0.00 0.00 H+0 HETATM 220 H UNK 0 0.212 4.182 2.466 0.00 0.00 H+0 HETATM 221 H UNK 0 2.719 -0.221 -2.566 0.00 0.00 H+0 HETATM 222 H UNK 0 1.538 1.710 -2.613 0.00 0.00 H+0 HETATM 223 H UNK 0 -0.367 -1.940 -2.823 0.00 0.00 H+0 CONECT 1 2 116 117 118 CONECT 2 1 3 119 120 CONECT 3 2 4 5 121 CONECT 4 3 122 123 124 CONECT 5 3 6 125 126 CONECT 6 5 7 127 128 CONECT 7 6 8 129 130 CONECT 8 7 9 131 132 CONECT 9 8 10 133 134 CONECT 10 9 11 135 136 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 137 CONECT 14 13 15 25 138 CONECT 15 14 16 139 140 CONECT 16 15 17 24 CONECT 17 16 18 141 CONECT 18 17 19 142 CONECT 19 18 20 24 CONECT 20 19 21 143 CONECT 21 20 22 144 CONECT 22 21 23 145 CONECT 23 22 24 146 CONECT 24 23 16 19 CONECT 25 14 26 27 CONECT 26 25 CONECT 27 25 28 147 CONECT 28 27 29 34 148 CONECT 29 28 30 149 150 CONECT 30 29 31 151 152 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 153 CONECT 34 28 35 36 CONECT 35 34 CONECT 36 34 37 154 CONECT 37 36 38 111 155 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 156 CONECT 41 40 42 109 157 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 46 CONECT 45 44 158 159 160 CONECT 46 44 47 161 162 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 163 CONECT 50 49 51 52 164 CONECT 51 50 165 166 167 CONECT 52 50 53 54 CONECT 53 52 CONECT 54 52 55 168 CONECT 55 54 56 60 169 CONECT 56 55 57 170 171 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 172 CONECT 60 55 61 62 CONECT 61 60 CONECT 62 60 63 173 CONECT 63 62 64 69 174 CONECT 64 63 65 175 176 CONECT 65 64 66 177 178 CONECT 66 65 67 179 180 CONECT 67 66 68 181 182 CONECT 68 67 183 184 CONECT 69 63 70 71 CONECT 70 69 CONECT 71 69 72 185 CONECT 72 71 73 77 186 CONECT 73 72 74 187 188 CONECT 74 73 75 76 CONECT 75 74 CONECT 76 74 189 CONECT 77 72 78 79 CONECT 78 77 CONECT 79 77 80 190 CONECT 80 79 81 191 192 CONECT 81 80 82 83 CONECT 82 81 CONECT 83 81 84 193 CONECT 84 83 85 89 194 CONECT 85 84 86 195 196 CONECT 86 85 87 88 CONECT 87 86 197 198 CONECT 88 86 CONECT 89 84 90 91 CONECT 90 89 CONECT 91 89 92 199 CONECT 92 91 93 98 200 CONECT 93 92 94 201 202 CONECT 94 93 95 203 204 CONECT 95 94 96 97 CONECT 96 95 CONECT 97 95 205 CONECT 98 92 99 100 CONECT 99 98 CONECT 100 98 101 206 CONECT 101 100 102 106 207 CONECT 102 101 103 104 208 CONECT 103 102 209 210 211 CONECT 104 102 105 212 213 CONECT 105 104 214 215 216 CONECT 106 101 107 108 CONECT 107 106 CONECT 108 106 109 CONECT 109 108 110 41 217 CONECT 110 109 218 219 220 CONECT 111 37 112 113 221 CONECT 112 111 222 CONECT 113 111 114 115 CONECT 114 113 CONECT 115 113 223 CONECT 116 1 CONECT 117 1 CONECT 118 1 CONECT 119 2 CONECT 120 2 CONECT 121 3 CONECT 122 4 CONECT 123 4 CONECT 124 4 CONECT 125 5 CONECT 126 5 CONECT 127 6 CONECT 128 6 CONECT 129 7 CONECT 130 7 CONECT 131 8 CONECT 132 8 CONECT 133 9 CONECT 134 9 CONECT 135 10 CONECT 136 10 CONECT 137 13 CONECT 138 14 CONECT 139 15 CONECT 140 15 CONECT 141 17 CONECT 142 18 CONECT 143 20 CONECT 144 21 CONECT 145 22 CONECT 146 23 CONECT 147 27 CONECT 148 28 CONECT 149 29 CONECT 150 29 CONECT 151 30 CONECT 152 30 CONECT 153 33 CONECT 154 36 CONECT 155 37 CONECT 156 40 CONECT 157 41 CONECT 158 45 CONECT 159 45 CONECT 160 45 CONECT 161 46 CONECT 162 46 CONECT 163 49 CONECT 164 50 CONECT 165 51 CONECT 166 51 CONECT 167 51 CONECT 168 54 CONECT 169 55 CONECT 170 56 CONECT 171 56 CONECT 172 59 CONECT 173 62 CONECT 174 63 CONECT 175 64 CONECT 176 64 CONECT 177 65 CONECT 178 65 CONECT 179 66 CONECT 180 66 CONECT 181 67 CONECT 182 67 CONECT 183 68 CONECT 184 68 CONECT 185 71 CONECT 186 72 CONECT 187 73 CONECT 188 73 CONECT 189 76 CONECT 190 79 CONECT 191 80 CONECT 192 80 CONECT 193 83 CONECT 194 84 CONECT 195 85 CONECT 196 85 CONECT 197 87 CONECT 198 87 CONECT 199 91 CONECT 200 92 CONECT 201 93 CONECT 202 93 CONECT 203 94 CONECT 204 94 CONECT 205 97 CONECT 206 100 CONECT 207 101 CONECT 208 102 CONECT 209 103 CONECT 210 103 CONECT 211 103 CONECT 212 104 CONECT 213 104 CONECT 214 105 CONECT 215 105 CONECT 216 105 CONECT 217 109 CONECT 218 110 CONECT 219 110 CONECT 220 110 CONECT 221 111 CONECT 222 112 CONECT 223 115 MASTER 0 0 0 0 0 0 0 0 223 0 450 0 END SMILES for NP0009583 (CB-182130)[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([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(=O)N([H])[C@]([H])(C(=O)N([H])[C@]1([H])C(=O)N(C([H])([H])[H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)O[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C(=O)O[H])C([H])([H])[H])[C@]([H])(O[H])C(=O)O[H] INCHI for NP0009583 (CB-182130)InChI=1S/C72H108N16O27/c1-8-35(3)18-12-10-11-13-22-50(90)78-45(28-39-32-75-41-20-15-14-19-40(39)41)66(107)81-44(24-26-54(95)96)65(106)87-59(60(101)71(112)113)69(110)86-58-38(6)115-72(114)57(36(4)9-2)85-64(105)43(23-25-53(93)94)82-67(108)46(29-49(74)89)79-51(91)33-76-62(103)47(30-55(97)98)84-63(104)42(21-16-17-27-73)80-68(109)48(31-56(99)100)83-61(102)37(5)77-52(92)34-88(7)70(58)111/h14-15,19-20,32,35-38,42-48,57-60,75,101H,8-13,16-18,21-31,33-34,73H2,1-7H3,(H2,74,89)(H,76,103)(H,77,92)(H,78,90)(H,79,91)(H,80,109)(H,81,107)(H,82,108)(H,83,102)(H,84,104)(H,85,105)(H,86,110)(H,87,106)(H,93,94)(H,95,96)(H,97,98)(H,99,100)(H,112,113)/t35-,36+,37+,38-,42-,43-,44-,45+,46-,47+,48+,57+,58+,59+,60+/m1/s1 3D Structure for NP0009583 (CB-182130) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C72H108N16O27 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1629.7410 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1628.75698 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4R)-4-{[(1S,2S)-1-{[(3S,6R,9R,15S,18R,21S,24S,30S,31R)-18-(4-aminobutyl)-3-[(2S)-butan-2-yl]-9-(carbamoylmethyl)-6-(2-carboxyethyl)-15,21-bis(carboxymethyl)-24,28,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl]carbamoyl}-2-carboxy-2-hydroxyethyl]carbamoyl}-4-[(2S)-3-(1H-indol-3-yl)-2-[(8R)-8-methyldecanamido]propanamido]butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4R)-4-{[(1S,2S)-1-{[(3S,6R,9R,15S,18R,21S,24S,30S,31R)-18-(4-aminobutyl)-3-[(2S)-butan-2-yl]-9-(carbamoylmethyl)-6-(2-carboxyethyl)-15,21-bis(carboxymethyl)-24,28,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl]carbamoyl}-2-carboxy-2-hydroxyethyl]carbamoyl}-4-[(2S)-3-(1H-indol-3-yl)-2-[(8R)-8-methyldecanamido]propanamido]butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)CCCCCCC(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H](C(O)C(O)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)C(CCC(O)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)CN(C)C1=O)C(C)CC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C72H108N16O27/c1-8-35(3)18-12-10-11-13-22-50(90)78-45(28-39-32-75-41-20-15-14-19-40(39)41)66(107)81-44(24-26-54(95)96)65(106)87-59(60(101)71(112)113)69(110)86-58-38(6)115-72(114)57(36(4)9-2)85-64(105)43(23-25-53(93)94)82-67(108)46(29-49(74)89)79-51(91)33-76-62(103)47(30-55(97)98)84-63(104)42(21-16-17-27-73)80-68(109)48(31-56(99)100)83-61(102)37(5)77-52(92)34-88(7)70(58)111/h14-15,19-20,32,35-38,42-48,57-60,75,101H,8-13,16-18,21-31,33-34,73H2,1-7H3,(H2,74,89)(H,76,103)(H,77,92)(H,78,90)(H,79,91)(H,80,109)(H,81,107)(H,82,108)(H,83,102)(H,84,104)(H,85,105)(H,86,110)(H,87,106)(H,93,94)(H,95,96)(H,97,98)(H,99,100)(H,112,113)/t35?,36?,37-,38+,42+,43?,44+,45-,46+,47-,48-,57-,58-,59-,60?/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QQFZPBYCPGSPQM-QFDKOERDSA-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 | NPA006318 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78445395 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139584873 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
