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Summary Geometry Related PDB entries

A1CNQ

Summary

Name:	(2S)-2-(4-bromophenyl)-2-(5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl)acetamide
Formula:	C15 H15 Br N4 O
Formal charge:	0
Formula weight:	347.21 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(2S)-2-(4-bromophenyl)-2-(5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl)acetamide
OpenEye OEToolkits	3.1.0.0	(2~{S})-2-(4-bromophenyl)-2-(6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidin-7-yl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Brc1ccc(cc1)C(C(N)=O)N1CCc2cncnc2C1
InChI	InChI	1.06	InChI=1S/C15H15BrN4O/c16-12-3-1-10(2-4-12)14(15(17)21)20-6-5-11-7-18-9-19-13(11)8-20/h1-4,7,9,14H,5-6,8H2,(H2,17,21)/t14-/m0/s1
InChIKey	InChI	1.06	HVNREMAUPHVTGZ-AWEZNQCLSA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=O)[C@@H](N1CCc2cncnc2C1)c3ccc(Br)cc3
SMILES	CACTVS	3.385	NC(=O)[CH](N1CCc2cncnc2C1)c3ccc(Br)cc3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1[C@@H](C(=O)N)N2CCc3cncnc3C2)Br
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1C(C(=O)N)N2CCc3cncnc3C2)Br

248636

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