BioLiP

PDB

BioLiP

PDB CCD ID:

JJN

Number of entries in BioLiP:

Chemical formula:

C22 H25 N3 O

InChI:

InChI=1S/C22H25N3O/c1-21(11-13-25(2)14-12-21)22-19(17-9-5-6-10-18(17)23-22)15-7-3-4-8-16(15)20(26)24-22/h3-10,19,23H,11-14H2,1-2H3,(H,24,26)/t19-,22+/m0/s1

InChIKey:

WUVGOCFGNZMOJI-SIKLNZKXSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1CCC(C)(CC1)[C]23NC(=O)c4ccccc4[CH]2c5ccccc5N3
OpenEye OEToolkits 2.0.7	CC1(CCN(CC1)C)C23C(c4ccccc4C(=O)N2)c5ccccc5N3
OpenEye OEToolkits 2.0.7	CC1(CCN(CC1)C)[C@@]23[C@@H](c4ccccc4C(=O)N2)c5ccccc5N3
CACTVS 3.385	CN1CCC(C)(CC1)[C@]23NC(=O)c4ccccc4[C@H]2c5ccccc5N3

Name:

(6~{a}~{R},11~{b}~{S})-6~{a}-(1,4-dimethylpiperidin-4-yl)-7,11~{b}-dihydro-6~{H}-indolo[2,3-c]isoquinolin-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).