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

OO7

Summary

Name:	N-{[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl}-N'-(8-methyl-2-phenylimidazo[1,2-a]pyrazin-3-yl)urea
Formula:	C24 H22 F3 N5 O3
Formal charge:	0
Formula weight:	485.458 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl}-N'-(8-methyl-2-phenylimidazo[1,2-a]pyrazin-3-yl)urea
OpenEye OEToolkits	2.0.7	1-[[5-(methoxymethyl)-2-(trifluoromethyloxy)phenyl]methyl]-3-(8-methyl-2-phenyl-imidazo[1,2-a]pyrazin-3-yl)urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(F)(F)(F)Oc4c(CNC(Nc2c(c1ccccc1)nc3n2ccnc3C)=O)cc(cc4)COC
InChI	InChI	1.03	InChI=1S/C24H22F3N5O3/c1-15-21-30-20(17-6-4-3-5-7-17)22(32(21)11-10-28-15)31-23(33)29-13-18-12-16(14-34-2)8-9-19(18)35-24(25,26)27/h3-12H,13-14H2,1-2H3,(H2,29,31,33)
InChIKey	InChI	1.03	KNZNJSNITSGMNY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COCc1ccc(OC(F)(F)F)c(CNC(=O)Nc2n3ccnc(C)c3nc2c4ccccc4)c1
SMILES	CACTVS	3.385	COCc1ccc(OC(F)(F)F)c(CNC(=O)Nc2n3ccnc(C)c3nc2c4ccccc4)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c2nc(c(n2ccn1)NC(=O)NCc3cc(ccc3OC(F)(F)F)COC)c4ccccc4
SMILES	OpenEye OEToolkits	2.0.7	Cc1c2nc(c(n2ccn1)NC(=O)NCc3cc(ccc3OC(F)(F)F)COC)c4ccccc4

218500

数据于2024-04-17公开中

PDB statistics

PDBj update info

Contact PDBj

numon