BioLiP

PDB

BioLiP

PDB CCD ID:

A1CNQ

Number of entries in BioLiP:

Chemical formula:

C15 H15 Br N4 O

InChI:

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:

HVNREMAUPHVTGZ-AWEZNQCLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=O)[CH](N1CCc2cncnc2C1)c3ccc(Br)cc3
OpenEye OEToolkits 3.1.0.0	c1cc(ccc1[C@@H](C(=O)N)N2CCc3cncnc3C2)Br
OpenEye OEToolkits 3.1.0.0	c1cc(ccc1C(C(=O)N)N2CCc3cncnc3C2)Br
CACTVS 3.385	NC(=O)[C@@H](N1CCc2cncnc2C1)c3ccc(Br)cc3
ACDLabs 14.52	Brc1ccc(cc1)C(C(N)=O)N1CCc2cncnc2C1

Name:

(2S)-2-(4-bromophenyl)-2-(5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl)acetamide

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).