English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

A1AO2

Summary

Name:	(4S)-3-hydroxy-4-methyl-2-[(S)-(naphthalen-2-yl)(phenyl)methyl]-4-phenylcyclobut-2-en-1-one
Formula:	C28 H22 O2
Formal charge:	0
Formula weight:	390.473 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4S)-3-hydroxy-4-methyl-2-[(S)-(naphthalen-2-yl)(phenyl)methyl]-4-phenylcyclobut-2-en-1-one
OpenEye OEToolkits	2.0.7	(4~{S})-4-methyl-2-[(~{S})-naphthalen-2-yl(phenyl)methyl]-3-oxidanyl-4-phenyl-cyclobut-2-en-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC1(c2ccccc2)C(O)=C(C1=O)C(c1cc2ccccc2cc1)c1ccccc1
InChI	InChI	1.06	InChI=1S/C28H22O2/c1-28(23-14-6-3-7-15-23)26(29)25(27(28)30)24(20-11-4-2-5-12-20)22-17-16-19-10-8-9-13-21(19)18-22/h2-18,24,29H,1H3/t24-,28-/m0/s1
InChIKey	InChI	1.06	ZSFJEXURHKYMFX-CUBQBAPOSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@]1(C(=C([C@@H](c2ccccc2)c3ccc4ccccc4c3)C1=O)O)c5ccccc5
SMILES	CACTVS	3.385	C[C]1(C(=C([CH](c2ccccc2)c3ccc4ccccc4c3)C1=O)O)c5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@]1(C(=C(C1=O)[C@@H](c2ccccc2)c3ccc4ccccc4c3)O)c5ccccc5
SMILES	OpenEye OEToolkits	2.0.7	CC1(C(=C(C1=O)C(c2ccccc2)c3ccc4ccccc4c3)O)c5ccccc5

251422

건을2026-04-01부터공개중

PDB statistics

PDBj update info

Contact PDBj

numon