BioLiP

PDB

BioLiP

PDB CCD ID:

A1JNC

Number of entries in BioLiP:

Chemical formula:

C21 H19 Cl N4 O3

InChI:

InChI=1S/C21H19ClN4O3/c1-13-10-16(22)11-23-20(13)26-12-24(14(2)15-6-4-3-5-7-15)21(29)18-19(28)17(27)8-9-25(18)26/h3-11,14,28H,12H2,1-2H3/t14-/m0/s1

InChIKey:

PABWYWJUARAIGO-AWEZNQCLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(cnc1N2CN(C(=O)C3=C(C(=O)C=CN32)O)C(C)c4ccccc4)Cl
CACTVS 3.385	C[C@H](N1CN(N2C=CC(=O)C(=C2C1=O)O)c3ncc(Cl)cc3C)c4ccccc4
OpenEye OEToolkits 2.0.7	Cc1cc(cnc1N2CN(C(=O)C3=C(C(=O)C=CN32)O)[C@@H](C)c4ccccc4)Cl
CACTVS 3.385	C[CH](N1CN(N2C=CC(=O)C(=C2C1=O)O)c3ncc(Cl)cc3C)c4ccccc4

Name:

1-(5-chloranyl-3-methyl-pyridin-2-yl)-5-oxidanyl-3-[(1~{S})-1-phenylethyl]-2~{H}-pyrido[2,1-f][1,2,4]triazine-4,6-dione

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).