BioLiP

PDB

BioLiP

PDB CCD ID:

6VK

Number of entries in BioLiP:

Chemical formula:

C22 H25 N3 O

InChI:

InChI=1S/C22H25N3O/c1-21(2)11-15-17(16(26)12-21)22(3,14-7-5-4-6-8-14)18-19(13-9-10-13)24-25-20(18)23-15/h4-8,13H,9-12H2,1-3H3,(H2,23,24,25)/t22-/m1/s1

InChIKey:

YKPIWOGXCSQLFH-JOCHJYFZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	CC1(CC2=C(C(=O)C1)C(c3c([nH]nc3N2)C4CC4)(C)c5ccccc5)C
CACTVS 3.385	CC1(C)CC(=O)C2=C(C1)Nc3n[nH]c(C4CC4)c3[C@]2(C)c5ccccc5
CACTVS 3.385	CC1(C)CC(=O)C2=C(C1)Nc3n[nH]c(C4CC4)c3[C]2(C)c5ccccc5
OpenEye OEToolkits 2.0.5	C[C@@]1(c2c([nH]nc2NC3=C1C(=O)CC(C3)(C)C)C4CC4)c5ccccc5

Name:

(4~{S})-3-cyclopropyl-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).