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Summary Geometry Related PDB entries

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Summary

Name:	(Z)-4-(1-{4-[2-(DIMETHYLAMINO)ETHOXY]PHENYL}-5-HYDROXY-2-PHENYLPENT-1-ENYL)PHENOL
Synonyms:	GSK5182
Formula:	C27 H31 N O3
Formal charge:	0
Formula weight:	417.54 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-[(1Z)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-5-hydroxy-2-phenylpent-1-en-1-yl]phenol
OpenEye OEToolkits	1.5.0	4-[(Z)-1-[4-(2-dimethylaminoethoxy)phenyl]-5-hydroxy-2-phenyl-pent-1-enyl]phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O(c1ccc(cc1)/C(c2ccc(O)cc2)=C(\c3ccccc3)CCCO)CCN(C)C
SMILES_CANONICAL	CACTVS	3.341	CN(C)CCOc1ccc(cc1)C(=C(CCCO)\c2ccccc2)/c3ccc(O)cc3
SMILES	CACTVS	3.341	CN(C)CCOc1ccc(cc1)C(=C(CCCO)c2ccccc2)c3ccc(O)cc3
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CN(C)CCOc1ccc(cc1)/C(=C(/CCCO)\c2ccccc2)/c3ccc(cc3)O
SMILES	OpenEye OEToolkits	1.5.0	CN(C)CCOc1ccc(cc1)C(=C(CCCO)c2ccccc2)c3ccc(cc3)O
InChI	InChI	1.03	InChI=1S/C27H31NO3/c1-28(2)18-20-31-25-16-12-23(13-17-25)27(22-10-14-24(30)15-11-22)26(9-6-19-29)21-7-4-3-5-8-21/h3-5,7-8,10-17,29-30H,6,9,18-20H2,1-2H3/b27-26-
InChIKey	InChI	1.03	ZVSFNBNLNLXEFQ-RQZHXJHFSA-N

222415

PDB entries from 2024-07-10

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