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

A1I16

Summary

Name:	1-[3-[[5-(4,6-dimethylpyrimidin-5-yl)pyridin-2-yl]methyl]-1-oxa-2,3$l^{4}-diazacyclopenta-2,4-dien-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
Formula:	C22 H19 F3 N7 O2
Formal charge:	1
Formula weight:	470.427 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	1-[3-[[5-(4,6-dimethylpyrimidin-5-yl)pyridin-2-yl]methyl]-1,2,3-oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C22H18F3N7O2/c1-13-20(14(2)28-12-27-13)15-6-7-18(26-9-15)10-32-11-19(34-31-32)30-21(33)29-17-5-3-4-16(8-17)22(23,24)25/h3-9,11-12H,10H2,1-2H3,(H-,29,30,31,33)/p+1
InChIKey	InChI	1.06	JJQASPUODGTFMB-UHFFFAOYSA-O
SMILES_CANONICAL	CACTVS	3.385	Cc1ncnc(C)c1c2ccc(C[n+]3cc(NC(=O)Nc4cccc(c4)C(F)(F)F)on3)nc2
SMILES	CACTVS	3.385	Cc1ncnc(C)c1c2ccc(C[n+]3cc(NC(=O)Nc4cccc(c4)C(F)(F)F)on3)nc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(c(ncn1)C)c2ccc(nc2)C[n+]3cc(on3)NC(=O)Nc4cccc(c4)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c(ncn1)C)c2ccc(nc2)C[n+]3cc(on3)NC(=O)Nc4cccc(c4)C(F)(F)F

251174

PDB entries from 2026-03-25

PDB statistics

PDBj update info

Contact PDBj

numon