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

4R5

Summary

Name:	1-(3,5-difluoro-3'-methoxybiphenyl-4-yl)-3-(1,3-thiazol-5-yl)urea
Formula:	C17 H13 F2 N3 O2 S
Formal charge:	0
Formula weight:	361.366 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-(3,5-difluoro-3'-methoxybiphenyl-4-yl)-3-(1,3-thiazol-5-yl)urea
OpenEye OEToolkits	1.9.2	1-[2,6-bis(fluoranyl)-4-(3-methoxyphenyl)phenyl]-3-(1,3-thiazol-5-yl)urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(cncs1)NC(=O)Nc2c(cc(cc2F)c3cccc(c3)OC)F
InChI	InChI	1.03	InChI=1S/C17H13F2N3O2S/c1-24-12-4-2-3-10(5-12)11-6-13(18)16(14(19)7-11)22-17(23)21-15-8-20-9-25-15/h2-9H,1H3,(H2,21,22,23)
InChIKey	InChI	1.03	FLPJNPHNEKGCBD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cccc(c1)c2cc(F)c(NC(=O)Nc3scnc3)c(F)c2
SMILES	CACTVS	3.385	COc1cccc(c1)c2cc(F)c(NC(=O)Nc3scnc3)c(F)c2
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	COc1cccc(c1)c2cc(c(c(c2)F)NC(=O)Nc3cncs3)F
SMILES	OpenEye OEToolkits	1.9.2	COc1cccc(c1)c2cc(c(c(c2)F)NC(=O)Nc3cncs3)F

224931

數據於2024-09-11公開中

PDB statistics

PDBj update info

Contact PDBj

numon