BioLiP

PDB

BioLiP

PDB CCD ID:

95O

Number of entries in BioLiP:

Chemical formula:

C19 H18 N6 O2

InChI:

InChI=1S/C19H18N6O2/c1-10-22-23-17-14(20)6-12(9-24(10)17)19(27)25-15-7-11-4-2-3-5-13(11)16(25)8-21-18(15)26/h2-6,9,15-16H,7-8,20H2,1H3,(H,21,26)/t15-,16-/m0/s1

InChIKey:

MHYBWRVBBIRKIQ-HOTGVXAUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1nnc2n1cc(cc2N)C(=O)N3C4Cc5ccccc5C3CNC4=O
OpenEye OEToolkits 2.0.7	Cc1nnc2n1cc(cc2N)C(=O)N3[C@H]4Cc5ccccc5[C@@H]3CNC4=O
CACTVS 3.385	Cc1nnc2n1cc(cc2N)C(=O)N3[CH]4CNC(=O)[CH]3Cc5ccccc45
CACTVS 3.385	Cc1nnc2n1cc(cc2N)C(=O)N3[C@H]4CNC(=O)[C@@H]3Cc5ccccc45

Name:

(1R,9S)-13-[(8-azanyl-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbonyl]-11,13-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-10-one

ChEMBL:

CHEMBL5075463

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).