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Summary Geometry Related PDB entries

KB0

Summary

Name:	2-(4-hydroxyphenyl)-7-methyl-3-phenyl-1H-inden-5-ol
Synonyms:	KB095285
Formula:	C22 H18 O2
Formal charge:	0
Formula weight:	314.377 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(4-hydroxyphenyl)-7-methyl-3-phenyl-1H-inden-5-ol
OpenEye OEToolkits	1.9.2	2-(4-hydroxyphenyl)-7-methyl-3-phenyl-1H-inden-5-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3(c2CC(c1ccc(cc1)O)=C(c2cc(c3)O)c4ccccc4)C
InChI	InChI	1.03	InChI=1S/C22H18O2/c1-14-11-18(24)12-21-19(14)13-20(15-7-9-17(23)10-8-15)22(21)16-5-3-2-4-6-16/h2-12,23-24H,13H2,1H3
InChIKey	InChI	1.03	KXVQYSIZQKFFIZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(O)cc2c1CC(=C2c3ccccc3)c4ccc(O)cc4
SMILES	CACTVS	3.385	Cc1cc(O)cc2c1CC(=C2c3ccccc3)c4ccc(O)cc4
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1cc(cc2c1CC(=C2c3ccccc3)c4ccc(cc4)O)O
SMILES	OpenEye OEToolkits	1.9.2	Cc1cc(cc2c1CC(=C2c3ccccc3)c4ccc(cc4)O)O

222624

數據於2024-07-17公開中

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