OBL

5-Methoxybenzimidazolyl-norcobamide

Created:	2016-11-07
Last modified:	2017-07-12

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2 entries where OBL is found as a standalone ligand

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Chemical Details
Formal Charge	3
Atom Count	175
Chiral Atom Count	17
Bond Count	185
Aromatic Bond Count	10

2D diagram of OBL

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Chemical Component Summary
Name	5-Methoxybenzimidazolyl-norcobamide
Formula	C₆₀ H₈₅ Co N₁₃ O₁₅ P
Molecular Weight	1,318.302
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COc1ccc2n(cnc2c1)[CH]3O[CH](CO)[CH](O[P](O)(=O)OCCNC(=O)CC[C]4(C)[CH](CC(N)=O)[CH]5[N+]6=C4C(=C7[CH](CCC(N)=O)C(C)(C)C8=[N+]7[Co]69[N]%10C(=C(C)C%11=[N+]9C(=C8)[CH](CCC(N)=O)[C]%11(C)CC(N)=O)[CH](CCC(N)=O)[C](C)(CC(N)=O)[C]5%10C)C)[CH]3O
SMILES	OpenEye OEToolkits	2.0.6	CC1=C2C(C(C3(N2[Co]45[N+]6=C(C(=C7[N+]4=C(C=C8[N+]5=C1C(C8CCC(=O)N)(C)CC(=O)N)C(C7CCC(=O)N)(C)C)C)C(C(C36)CC(=O)N)(C)CCC(=O)NCCOP(=O)(O)OC9C(OC(C9O)n1cnc2c1ccc(c2)OC)CO)C)(C)CC(=O)N)CCC(=O)N
Canonical SMILES	CACTVS	3.385	COc1ccc2n(cnc2c1)[C@H]3O[C@H](CO)[C@@H](O[P](O)(=O)OCCNC(=O)CC[C@]4(C)[C@@H](CC(N)=O)[C@H]5[N@@+]6=C4C(=C7[C@@H](CCC(N)=O)C(C)(C)C8=[N@+]7[Co]69[N@@]%10C(=C(C)C%11=[N@+]9C(=C8)[C@@H](CCC(N)=O)[C@]%11(C)CC(N)=O)[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@]5%10C)C)[C@H]3O
Canonical SMILES	OpenEye OEToolkits	2.0.6	CC1=C2[C@H]([C@]([C@]3(N2[Co]45[N+]6=C(C(=C7[N+]4=C(C=C8[N+]5=C1[C@@]([C@@H]8CCC(=O)N)(C)CC(=O)N)C([C@@H]7CCC(=O)N)(C)C)C)[C@]([C@H]([C@H]36)CC(=O)N)(C)CCC(=O)NCCOP(=O)(O)O[C@@H]9[C@H](O[C@@H]([C@@H]9O)n1cnc2c1ccc(c2)OC)CO)C)(C)CC(=O)N)CCC(=O)N
InChI	InChI	1.03	InChI=1S/C60H86N13O15P.Co/c1-29-48-33(12-16-42(62)76)56(3,4)40(70-48)24-36-32(11-15-41(61)75)58(6,25-45(65)79)53(69-36)30(2)49-34(13-17-43(63)77)59(7,26-46(66)80)60(8,72-49)54-35(23-44(64)78)57(5,52(29)71-54)19-18-47(81)67-20-21-86-89(83,84)88-51-39(27-74)87-55(50(51)82)73-28-68-37-22-31(85-9)10-14-38(37)73;/h10,14,22,24,28,32-35,39,50-51,54-55,74,82H,11-13,15-21,23,25-27H2,1-9H3,(H15,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,83,84);/q;+4/p-1/t32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;/m1./s1
InChIKey	InChI	1.03	JRWPLQQCQBEBIM-VOTWPXDDSA-M

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.