BioLiP

PDB

BioLiP

PDB CCD ID:

6VM

Number of entries in BioLiP:

Chemical formula:

C24 H31 N3 O

InChI:

InChI=1S/C24H31N3O/c1-22(2,3)12-17-20-21(27-26-17)25-16-13-23(4,5)14-18(28)19(16)24(20,6)15-10-8-7-9-11-15/h7-11H,12-14H2,1-6H3,(H2,25,26,27)/t24-/m1/s1

InChIKey:

YZRXTIGAQRIAEX-XMMPIXPASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	C[C@@]1(c2c([nH]nc2NC3=C1C(=O)CC(C3)(C)C)CC(C)(C)C)c4ccccc4
CACTVS 3.385	CC(C)(C)Cc1[nH]nc2NC3=C(C(=O)CC(C)(C)C3)[C@@](C)(c4ccccc4)c12
OpenEye OEToolkits 2.0.5	CC1(CC2=C(C(=O)C1)C(c3c([nH]nc3N2)CC(C)(C)C)(C)c4ccccc4)C
CACTVS 3.385	CC(C)(C)Cc1[nH]nc2NC3=C(C(=O)CC(C)(C)C3)[C](C)(c4ccccc4)c12

Name:

(4~{S})-3-(2,2-dimethylpropyl)-4,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[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).