J1S

(1S,19S) cobalt tetradehydrocorrin

Created:	2014-06-19
Last modified:	2014-12-03

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4 entries where J1S is found as a standalone ligand

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Chemical Details
Formal Charge	1
Atom Count	79
Chiral Atom Count	2
Bond Count	86
Aromatic Bond Count	5

2D diagram of J1S

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Chemical Component Summary
Name	(1S,19S) cobalt tetradehydrocorrin
Formula	C₃₃ H₃₇ Co N₄ O₄
Molecular Weight	612.604
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC1=C(C)[C]2(C)N\|3=C1C=C4N\|5=C(C=c6n7[Co+]\|3\|5\|N8=C(C=c7c(C)c6CCC(O)=O)C(=C(C)[C]28C)C)C(=C4C)CCC(O)=O
SMILES	OpenEye OEToolkits	1.7.6	CC1=C(C2(C3(C(=C(C4=[N]3[Co+]56[N]2=C1C=C7N5C(=CC8=[N]6C(=C4)C(=C8CCC(=O)O)C)C(=C7C)CCC(=O)O)C)C)C)C)C
Canonical SMILES	CACTVS	3.385	CC1=C(C)[C@]2(C)N\|3=C1C=C4N\|5=C(C=c6n7[Co+]\|3\|5\|N8=C(C=c7c(C)c6CCC(O)=O)C(=C(C)[C@@]28C)C)C(=C4C)CCC(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC1=C([C@]2([C@@]3(C(=C(C4=[N]3[Co+]56[N]2=C1C=C7N5C(=CC8=[N]6C(=C4)C(=C8CCC(=O)O)C)C(=C7C)CCC(=O)O)C)C)C)C)C
InChI	InChI	1.03	InChI=1S/C33H38N4O4.Co/c1-16-20(5)32(7)33(8)21(6)17(2)27(37-33)14-25-19(4)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)18(3)24(34-28)13-26(16)36-32;/h13-15H,9-12H2,1-8H3,(H3,34,35,36,37,38,39,40,41);/q;+2/p-1/t32-,33-;/m0./s1
InChIKey	InChI	1.03	DBXMOQHUTDEXAY-MLGYITDRSA-M

Related Resource References

Resource Name	Reference
PubChem	169490980

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.