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

A1CGG

Summary

Name:	(2Z)-N-[2-(3-methylpyridin-2-yl)-1,3-benzoxazol-5-yl]-3-(pyridin-4-yl)prop-2-enamide
Formula:	C21 H16 N4 O2
Formal charge:	0
Formula weight:	356.377 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(2Z)-N-[2-(3-methylpyridin-2-yl)-1,3-benzoxazol-5-yl]-3-(pyridin-4-yl)prop-2-enamide
OpenEye OEToolkits	3.1.0.0	(~{Z})-~{N}-[2-(3-methylpyridin-2-yl)-1,3-benzoxazol-5-yl]-3-pyridin-4-yl-prop-2-enamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cc1cccnc1c1nc2cc(ccc2o1)NC(=O)\C=C/c1ccncc1
InChI	InChI	1.06	InChI=1S/C21H16N4O2/c1-14-3-2-10-23-20(14)21-25-17-13-16(5-6-18(17)27-21)24-19(26)7-4-15-8-11-22-12-9-15/h2-13H,1H3,(H,24,26)/b7-4-
InChIKey	InChI	1.06	XHCBDVCQCRENEB-DAXSKMNVSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cccnc1c2oc3ccc(NC(=O)\C=C/c4ccncc4)cc3n2
SMILES	CACTVS	3.385	Cc1cccnc1c2oc3ccc(NC(=O)C=Cc4ccncc4)cc3n2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1cccnc1c2nc3cc(ccc3o2)NC(=O)/C=C\c4ccncc4
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cccnc1c2nc3cc(ccc3o2)NC(=O)C=Cc4ccncc4

248636

PDB entries from 2026-02-04

PDB statistics

PDBj update info

Contact PDBj

numon