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

AFI

Summary

Name:	2-[4-(4-CHLOROPHENYL)CYCLOHEXYLIDENE]-3,4-DIHYDROXY-1(2H)-NAPHTHALENONE
Formula:	C22 H19 Cl O3
Formal charge:	0
Formula weight:	366.837 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(2E)-2-[(4S)-4-(4-chlorophenyl)cyclohexylidene]-3,4-dihydroxynaphthalen-1(2H)-one
OpenEye OEToolkits	1.5.0	2-[4-(4-chlorophenyl)cyclohexylidene]-3,4-dihydroxy-naphthalen-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C3c4ccccc4C(O)=C(O)\C3=C2/CCC(c1ccc(Cl)cc1)CC2
SMILES_CANONICAL	CACTVS	3.341	OC1=C(O)[C](=[C@@]2CC[CH](CC2)c3ccc(Cl)cc3)C(=O)c4ccccc14
SMILES	CACTVS	3.341	OC1=C(O)[C](=[C]2CC[CH](CC2)c3ccc(Cl)cc3)C(=O)c4ccccc14
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)C(=C(C(=C3CCC(CC3)c4ccc(cc4)Cl)C2=O)O)O
SMILES	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)C(=C(C(=C3CCC(CC3)c4ccc(cc4)Cl)C2=O)O)O
InChI	InChI	1.03	InChI=1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,25-26H,5-8H2/t13-
InChIKey	InChI	1.03	HKIDMHSZRQSXJE-RNMGOYHCSA-N

224931

PDB entries from 2024-09-11

PDB statistics

PDBj update info

Contact PDBj

numon