BioLiP

PDB

BioLiP

PDB CCD ID:

A1JO0

Number of entries in BioLiP:

Chemical formula:

C23 H18 Cl N5 O3

InChI:

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:

BFMWIVWPPKENIN-AWEZNQCLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(c1ccccc1)N2CN(N3C=CC(=O)C(=C3C2=O)O)c4c5cnccc5c(cn4)Cl
OpenEye OEToolkits 2.0.7	C[C@@H](c1ccccc1)N2CN(N3C=CC(=O)C(=C3C2=O)O)c4c5cnccc5c(cn4)Cl
CACTVS 3.385	C[CH](N1CN(N2C=CC(=O)C(=C2C1=O)O)c3ncc(Cl)c4ccncc34)c5ccccc5
CACTVS 3.385	C[C@H](N1CN(N2C=CC(=O)C(=C2C1=O)O)c3ncc(Cl)c4ccncc34)c5ccccc5

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

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).