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

NJB

Summary

Name:	~{N}-[3-[4-(2-chlorophenyl)-5-(5-ethoxypyridin-2-yl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide
Formula:	C28 H24 Cl N7 O2
Formal charge:	0
Formula weight:	525.989 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	~{N}-[3-[4-(2-chlorophenyl)-5-(5-ethoxypyridin-2-yl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C28H24ClN7O2/c1-2-38-19-9-10-23(32-16-19)27-35-34-26(36(27)24-8-4-3-6-21(24)29)17-14-18(15-17)33-28(37)20-11-13-30-22-7-5-12-31-25(20)22/h3-13,16-18H,2,14-15H2,1H3,(H,33,37)/t17-,18-
InChIKey	InChI	1.03	YGQJTDMFOBJBPB-IYARVYRRSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOc1ccc(nc1)c2nnc([C@@H]3C[C@H](C3)NC(=O)c4ccnc5cccnc45)n2c6ccccc6Cl
SMILES	CACTVS	3.385	CCOc1ccc(nc1)c2nnc([CH]3C[CH](C3)NC(=O)c4ccnc5cccnc45)n2c6ccccc6Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCOc1ccc(nc1)c2nnc(n2c3ccccc3Cl)C4CC(C4)NC(=O)c5ccnc6c5nccc6
SMILES	OpenEye OEToolkits	2.0.7	CCOc1ccc(nc1)c2nnc(n2c3ccccc3Cl)C4CC(C4)NC(=O)c5ccnc6c5nccc6

223790

數據於2024-08-14公開中

PDB statistics

PDBj update info

Contact PDBj

numon