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Summary Geometry Related PDB entries

J2U

Summary

Name:	(2~{S})-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-(phenylmethyl)-2,3-dihydroinden-1-one
Formula:	C29 H24 O3
Formal charge:	0
Formula weight:	420.499 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(2~{S})-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-(phenylmethyl)-2,3-dihydroinden-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C29H24O3/c30-25-10-6-20(7-11-25)15-24-18-27-23(14-19-4-2-1-3-5-19)16-22(17-28(27)29(24)32)21-8-12-26(31)13-9-21/h1-13,16-17,24,30-31H,14-15,18H2/t24-/m0/s1
InChIKey	InChI	1.03	BBBVODRPSLPZKR-DEOSSOPVSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(C[C@H]2Cc3c(Cc4ccccc4)cc(cc3C2=O)c5ccc(O)cc5)cc1
SMILES	CACTVS	3.385	Oc1ccc(C[CH]2Cc3c(Cc4ccccc4)cc(cc3C2=O)c5ccc(O)cc5)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)Cc2cc(cc3c2C[C@@H](C3=O)Cc4ccc(cc4)O)c5ccc(cc5)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)Cc2cc(cc3c2CC(C3=O)Cc4ccc(cc4)O)c5ccc(cc5)O

223790

건을2024-08-14부터공개중

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