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Summary Geometry Related PDB entries

A1AHS

Summary

Name:	4,4'-[(1S,4S,5R)-5-(6-methoxy-3,4-dihydroquinoline-1(2H)-sulfonyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-diyl]diphenol
Formula:	C28 H27 N O6 S
Formal charge:	0
Formula weight:	505.582 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4,4'-[(1S,4S,5R)-5-(6-methoxy-3,4-dihydroquinoline-1(2H)-sulfonyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-diyl]diphenol
OpenEye OEToolkits	2.0.7	4-[(1~{S},4~{S},5~{R})-3-(4-hydroxyphenyl)-5-[(6-methoxy-3,4-dihydro-2~{H}-quinolin-1-yl)sulfonyl]-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(O)cc1)N1CCCc2cc(OC)ccc21
InChI	InChI	1.06	InChI=1S/C28H27NO6S/c1-34-22-12-13-23-19(15-22)3-2-14-29(23)36(32,33)25-16-24-26(17-4-8-20(30)9-5-17)27(28(25)35-24)18-6-10-21(31)11-7-18/h4-13,15,24-25,28,30-31H,2-3,14,16H2,1H3/t24-,25+,28+/m0/s1
InChIKey	InChI	1.06	OHHYVRZRCKOELO-BXTSTYNKSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc2N(CCCc2c1)[S](=O)(=O)[C@@H]3C[C@@H]4O[C@H]3C(=C4c5ccc(O)cc5)c6ccc(O)cc6
SMILES	CACTVS	3.385	COc1ccc2N(CCCc2c1)[S](=O)(=O)[CH]3C[CH]4O[CH]3C(=C4c5ccc(O)cc5)c6ccc(O)cc6
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1ccc2c(c1)CCCN2S(=O)(=O)[C@@H]3C[C@H]4C(=C([C@@H]3O4)c5ccc(cc5)O)c6ccc(cc6)O
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc2c(c1)CCCN2S(=O)(=O)C3CC4C(=C(C3O4)c5ccc(cc5)O)c6ccc(cc6)O

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PDB entries from 2026-01-28

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