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Summary Geometry Related PDB entries

A59

Summary

Name:	2-({4'-pentyl-3'-[(Z)-2-(pyridin-2-yl)ethenyl][1,1'-biphenyl]-4-yl}sulfonyl)ethan-1-ol
Formula:	C26 H29 N O3 S
Formal charge:	0
Formula weight:	435.578 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-({4'-pentyl-3'-[(Z)-2-(pyridin-2-yl)ethenyl][1,1'-biphenyl]-4-yl}sulfonyl)ethan-1-ol
OpenEye OEToolkits	2.0.6	2-[4-[4-pentyl-3-[(~{Z})-2-pyridin-2-ylethenyl]phenyl]phenyl]sulfonylethanol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3c(S(CCO)(=O)=O)ccc(c2cc([C@H]=Cc1ccccn1)c(cc2)CCCCC)c3
InChI	InChI	1.03	InChI=1S/C26H29NO3S/c1-2-3-4-7-21-9-10-23(20-24(21)11-14-25-8-5-6-17-27-25)22-12-15-26(16-13-22)31(29,30)19-18-28/h5-6,8-17,20,28H,2-4,7,18-19H2,1H3/b14-11-
InChIKey	InChI	1.03	CNGQPWUWCYALEW-KAMYIIQDSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCCc1ccc(cc1\C=C/c2ccccn2)c3ccc(cc3)[S](=O)(=O)CCO
SMILES	CACTVS	3.385	CCCCCc1ccc(cc1C=Cc2ccccn2)c3ccc(cc3)[S](=O)(=O)CCO
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCCCCc1ccc(cc1/C=C\c2ccccn2)c3ccc(cc3)S(=O)(=O)CCO
SMILES	OpenEye OEToolkits	2.0.6	CCCCCc1ccc(cc1C=Cc2ccccn2)c3ccc(cc3)S(=O)(=O)CCO

219869

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