OCU

(1M)-6-[4-(3-aminobenzene-1-sulfonyl)piperazine-1-sulfonyl][1,1'-biphenyl]-3,3',4,4'-tetrol

Created:	2022-04-27
Last modified:	2023-04-12

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1 entries where OCU is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	58
Chiral Atom Count	0
Bond Count	61
Aromatic Bond Count	18

2D diagram of OCU

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Chemical Component Summary
Name	(1M)-6-[4-(3-aminobenzene-1-sulfonyl)piperazine-1-sulfonyl][1,1'-biphenyl]-3,3',4,4'-tetrol
Systematic Name (OpenEye OEToolkits)	4-[4-(3-aminophenyl)sulfonylpiperazin-1-yl]sulfonyl-5-[3,4-bis(oxidanyl)phenyl]benzene-1,2-diol
Formula	C₂₂ H₂₃ N₃ O₈ S₂
Molecular Weight	521.563
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(c1cc(O)c(O)cc1c1ccc(O)c(O)c1)N1CCN(CC1)S(=O)(=O)c1cc(N)ccc1
SMILES	CACTVS	3.385	Nc1cccc(c1)[S](=O)(=O)N2CCN(CC2)[S](=O)(=O)c3cc(O)c(O)cc3c4ccc(O)c(O)c4
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)S(=O)(=O)N2CCN(CC2)S(=O)(=O)c3cc(c(cc3c4ccc(c(c4)O)O)O)O)N
Canonical SMILES	CACTVS	3.385	Nc1cccc(c1)[S](=O)(=O)N2CCN(CC2)[S](=O)(=O)c3cc(O)c(O)cc3c4ccc(O)c(O)c4
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)S(=O)(=O)N2CCN(CC2)S(=O)(=O)c3cc(c(cc3c4ccc(c(c4)O)O)O)O)N
InChI	InChI	1.03	InChI=1S/C22H23N3O8S2/c23-15-2-1-3-16(11-15)34(30,31)24-6-8-25(9-7-24)35(32,33)22-13-21(29)20(28)12-17(22)14-4-5-18(26)19(27)10-14/h1-5,10-13,26-29H,6-9,23H2
InChIKey	InChI	1.03	RKRYYZNPSXXWRX-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	167713141

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.