BioLiP

PDB

BioLiP

PDB CCD ID:

MB9

Number of entries in BioLiP:

Chemical formula:

C17 H17 Cl N4 O

InChI:

InChI=1S/C17H17ClN4O/c1-22-13-8-10(18)2-3-11(13)14-12(9-19)17(4-6-20-7-5-17)21-16(23)15(14)22/h2-3,8,12,20H,4-7H2,1H3,(H,21,23)/t12-/m1/s1

InChIKey:

LPFQFJAOMCGYCP-GFCCVEGCSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Cn1c2cc(Cl)ccc2c3[CH](C#N)C4(CCNCC4)NC(=O)c13
CACTVS 3.341	Cn1c2cc(Cl)ccc2c3[C@@H](C#N)C4(CCNCC4)NC(=O)c13
OpenEye OEToolkits 1.5.0	Cn1c2cc(ccc2c3c1C(=O)NC4(C3C#N)CCNCC4)Cl
OpenEye OEToolkits 1.5.0	Cn1c2cc(ccc2c3c1C(=O)NC4([C@@H]3C#N)CCNCC4)Cl
ACDLabs 10.04	Clc4ccc3c(n(c2C(=O)NC1(CCNCC1)C(C#N)c23)C)c4

Name:

(4R)-7-chloro-9-methyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile

DrugBank:

DB08166

ZINC:

ZINC000024980601

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).