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Summary Geometry Related PDB entries

A1JJL

Summary

Name:	2-[(~{Z})-2-(3-nitro-4-oxidanyl-phenyl)ethenyl]-7-(phenylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
Formula:	C22 H20 N4 O4
Formal charge:	0
Formula weight:	404.419 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	2-[(~{Z})-2-(3-nitro-4-oxidanyl-phenyl)ethenyl]-7-(phenylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C22H20N4O4/c27-20-8-6-15(12-19(20)26(29)30)7-9-21-23-18-14-25(11-10-17(18)22(28)24-21)13-16-4-2-1-3-5-16/h1-9,12,27H,10-11,13-14H2,(H,23,24,28)/b9-7-
InChIKey	InChI	1.06	JTYPWCVMZDPROU-CLFYSBASSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(\C=C/C2=NC3=C(CCN(Cc4ccccc4)C3)C(=O)N2)cc1[N+]([O-])=O
SMILES	CACTVS	3.385	Oc1ccc(C=CC2=NC3=C(CCN(Cc4ccccc4)C3)C(=O)N2)cc1[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CN2CCC3=C(C2)N=C(NC3=O)/C=C\c4ccc(c(c4)[N+](=O)[O-])O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CN2CCC3=C(C2)N=C(NC3=O)C=Cc4ccc(c(c4)[N+](=O)[O-])O

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PDB entries from 2026-07-29

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