BioLiP

PDB

BioLiP

PDB CCD ID:

75F

Number of entries in BioLiP:

Chemical formula:

C20 H23 N3 O

InChI:

InChI=1S/C20H23N3O/c1-4-20(13-8-6-5-7-9-13)14-12-21-23-18(14)22-15-10-19(2,3)11-16(24)17(15)20/h5-9,12,17H,4,10-11H2,1-3H3,(H,21,23)/t17-,20-/m0/s1

InChIKey:

GLRYEFNRKJNSFB-PXNSSMCTSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	CC[C@@]1(c2cn[nH]c2N=C3[C@H]1C(=O)CC(C3)(C)C)c4ccccc4
CACTVS 3.385	CC[C@]1([C@@H]2C(=O)CC(C)(C)CC2=Nc3[nH]ncc13)c4ccccc4
ACDLabs 12.01	CCC2(C1C(CC(CC1=Nc3nncc23)(C)C)=O)c4ccccc4
CACTVS 3.385	CC[C]1([CH]2C(=O)CC(C)(C)CC2=Nc3[nH]ncc13)c4ccccc4
OpenEye OEToolkits 2.0.5	CCC1(c2cn[nH]c2N=C3C1C(=O)CC(C3)(C)C)c4ccccc4

Name:

(4S,4aS)-4-ethyl-7,7-dimethyl-4-phenyl-1,4,4a,6,7,8-hexahydro-5H-pyrazolo[3,4-b]quinolin-5-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).