BioLiP

PDB

BioLiP

PDB CCD ID:

LJ9

Number of entries in BioLiP:

Chemical formula:

C21 H24 N4

InChI:

InChI=1S/C21H24N4/c1-2-20-19-9-8-18(24-13-15-11-22-12-16(15)14-24)10-21(19)25(23-20)17-6-4-3-5-7-17/h3-10,15-16,22H,2,11-14H2,1H3/t15-,16+

InChIKey:

JRGJWNYNELQBIY-IYBDPMFKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	CCc1c2ccc(cc2n(n1)c3ccccc3)N4CC5CNCC5C4
ACDLabs 12.01	n2c(c1ccc(cc1n2c3ccccc3)N5CC4CNCC4C5)CC
OpenEye OEToolkits 1.7.2	CCc1c2ccc(cc2n(n1)c3ccccc3)N4C[C@H]5CNC[C@H]5C4
CACTVS 3.370	CCc1nn(c2ccccc2)c3cc(ccc13)N4C[C@@H]5CNC[C@@H]5C4
CACTVS 3.370	CCc1nn(c2ccccc2)c3cc(ccc13)N4C[CH]5CNC[CH]5C4

Name:

3-ethyl-6-[(3aR,6aS)-hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-1-phenyl-1H-indazole

ZINC:

ZINC000072142437

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).