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

36U

Summary

Name:	(5S)-2-[(2-chlorophenyl)sulfanyl]-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one
Formula:	C18 H13 Cl3 O2 S
Formal charge:	0
Formula weight:	399.719 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(5S)-2-[(2-chlorophenyl)sulfanyl]-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one
OpenEye OEToolkits	1.7.6	(5S)-5-[2,6-bis(chloranyl)phenyl]-2-(2-chlorophenyl)sulfanyl-3-oxidanyl-cyclohex-2-en-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc3ccccc3SC2=C(O)CC(c1c(Cl)cccc1Cl)CC2=O
InChI	InChI	1.03	InChI=1S/C18H13Cl3O2S/c19-11-4-1-2-7-16(11)24-18-14(22)8-10(9-15(18)23)17-12(20)5-3-6-13(17)21/h1-7,10,22H,8-9H2/t10-/m0/s1
InChIKey	InChI	1.03	WOBNNXBIQRYYDO-JTQLQIEISA-N
SMILES_CANONICAL	CACTVS	3.385	OC1=C(Sc2ccccc2Cl)C(=O)C[C@H](C1)c3c(Cl)cccc3Cl
SMILES	CACTVS	3.385	OC1=C(Sc2ccccc2Cl)C(=O)C[CH](C1)c3c(Cl)cccc3Cl
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc(c(c1)SC2=C(C[C@@H](CC2=O)c3c(cccc3Cl)Cl)O)Cl
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(c(c1)SC2=C(CC(CC2=O)c3c(cccc3Cl)Cl)O)Cl

222415

数据于2024-07-10公开中

PDB statistics

PDBj update info

Contact PDBj

numon