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Summary Geometry Related PDB entries

A1JO0

Summary

Name:	1-(4-chloranyl-2,7-naphthyridin-1-yl)-5-oxidanyl-3-[(1~{S})-1-phenylethyl]-2~{H}-pyrido[2,1-f][1,2,4]triazine-4,6-dione
Formula:	C23 H18 Cl N5 O3
Formal charge:	0
Formula weight:	447.874 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	1-(4-chloranyl-2,7-naphthyridin-1-yl)-5-oxidanyl-3-[(1~{S})-1-phenylethyl]-2~{H}-pyrido[2,1-f][1,2,4]triazine-4,6-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C23H18ClN5O3/c1-14(15-5-3-2-4-6-15)27-13-29(28-10-8-19(30)21(31)20(28)23(27)32)22-17-11-25-9-7-16(17)18(24)12-26-22/h2-12,14,31H,13H2,1H3/t14-/m0/s1
InChIKey	InChI	1.06	BFMWIVWPPKENIN-AWEZNQCLSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](N1CN(N2C=CC(=O)C(=C2C1=O)O)c3ncc(Cl)c4ccncc34)c5ccccc5
SMILES	CACTVS	3.385	C[CH](N1CN(N2C=CC(=O)C(=C2C1=O)O)c3ncc(Cl)c4ccncc34)c5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H](c1ccccc1)N2CN(N3C=CC(=O)C(=C3C2=O)O)c4c5cnccc5c(cn4)Cl
SMILES	OpenEye OEToolkits	2.0.7	CC(c1ccccc1)N2CN(N3C=CC(=O)C(=C3C2=O)O)c4c5cnccc5c(cn4)Cl

249524

PDB entries from 2026-02-18

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