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

1W4

Summary

Name:	S-(4-fluorophenyl) 3-(dimethylamino)-5-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzenecarbothioate
Formula:	C25 H24 F N O2 S
Formal charge:	0
Formula weight:	421.527 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	S-(4-fluorophenyl) 3-(dimethylamino)-5-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzenecarbothioate
OpenEye OEToolkits	1.7.6	S-(4-fluorophenyl) 3-(dimethylamino)-5-[(E)-2-(3,5-dimethyl-4-oxidanyl-phenyl)ethenyl]benzenecarbothioate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Sc1ccc(F)cc1)c3cc(\C=C\c2cc(c(O)c(c2)C)C)cc(N(C)C)c3
InChI	InChI	1.03	InChI=1S/C25H24FNO2S/c1-16-11-18(12-17(2)24(16)28)5-6-19-13-20(15-22(14-19)27(3)4)25(29)30-23-9-7-21(26)8-10-23/h5-15,28H,1-4H3/b6-5+
InChIKey	InChI	1.03	HDIQCNNYMZBHKA-AATRIKPKSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)c1cc(/C=C/c2cc(C)c(O)c(C)c2)cc(c1)C(=O)Sc3ccc(F)cc3
SMILES	CACTVS	3.385	CN(C)c1cc(C=Cc2cc(C)c(O)c(C)c2)cc(c1)C(=O)Sc3ccc(F)cc3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1cc(cc(c1O)C)/C=C/c2cc(cc(c2)N(C)C)C(=O)Sc3ccc(cc3)F
SMILES	OpenEye OEToolkits	1.7.6	Cc1cc(cc(c1O)C)C=Cc2cc(cc(c2)N(C)C)C(=O)Sc3ccc(cc3)F

222415

PDB entries from 2024-07-10

PDB statistics

PDBj update info

Contact PDBj

numon