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

883

Summary

Name:	1-ethyl-3-[5-(5-fluoropyridin-3-yl)-7-(pyrimidin-2-yl)-1H-benzimidazol-2-yl]urea
Formula:	C19 H16 F N7 O
Formal charge:	0
Formula weight:	377.375 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-ethyl-3-[5-(5-fluoropyridin-3-yl)-7-(pyrimidin-2-yl)-1H-benzimidazol-2-yl]urea
OpenEye OEToolkits	1.9.2	1-ethyl-3-[5-(5-fluoranylpyridin-3-yl)-7-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc4cc(c1cc3nc(NC(=O)NCC)nc3c(c1)c2ncccn2)cnc4
InChI	InChI	1.03	InChI=1S/C19H16FN7O/c1-2-22-19(28)27-18-25-15-8-11(12-6-13(20)10-21-9-12)7-14(16(15)26-18)17-23-4-3-5-24-17/h3-10H,2H2,1H3,(H3,22,25,26,27,28)
InChIKey	InChI	1.03	FKCGKEHVIVGGDU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCNC(=O)Nc1[nH]c2c(cc(cc2c3ncccn3)c4cncc(F)c4)n1
SMILES	CACTVS	3.385	CCNC(=O)Nc1[nH]c2c(cc(cc2c3ncccn3)c4cncc(F)c4)n1
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CCNC(=O)Nc1[nH]c2c(cc(cc2n1)c3cc(cnc3)F)c4ncccn4
SMILES	OpenEye OEToolkits	1.9.2	CCNC(=O)Nc1[nH]c2c(cc(cc2n1)c3cc(cnc3)F)c4ncccn4

227344

PDB entries from 2024-11-13

PDB statistics

PDBj update info

Contact PDBj

numon