BioLiP

PDB

BioLiP

PDB CCD ID:

A1ABT

Number of entries in BioLiP:

Chemical formula:

C14 H17 N3 O

InChI:

InChI=1S/C14H17N3O/c1-15-8-10-9-17-13(18)6-7-16(17)14(10)11-4-2-3-5-12(11)15/h2-5,10,14H,6-9H2,1H3/t10-,14+/m1/s1

InChIKey:

YMPPAOWOIQRIMM-YGRLFVJLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1CC2CN3C(=O)CCN3C2c4c1cccc4
CACTVS 3.385	CN1C[C@@H]2CN3N(CCC3=O)[C@@H]2c4ccccc14
OpenEye OEToolkits 2.0.7	CN1C[C@@H]2CN3C(=O)CCN3[C@@H]2c4c1cccc4
ACDLabs 12.01	O=C1CCN2C3c4ccccc4N(C)CC3CN12
CACTVS 3.385	CN1C[CH]2CN3N(CCC3=O)[CH]2c4ccccc14

Name:

(6aR,8R,12R,12aS)-5-methyl-5,6a,7,10,11,12a-hexahydro-6H,9H-pyrazolo[1',2':1,2]pyrazolo[4,3-c]quinolin-9-one

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).