BioLiP

PDB

BioLiP

PDB CCD ID:

A1BVR

Number of entries in BioLiP:

Chemical formula:

C19 H16 Br Cl N4 O

InChI:

InChI=1S/C19H16BrClN4O/c1-24-17-3-2-12(20)8-14(17)19(18(24)26)4-6-25(7-5-19)13-9-15(21)16(10-22)23-11-13/h2-3,8-9,11H,4-7H2,1H3

InChIKey:

GOIPOWYRLKHJHX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1C(=O)C2(CCN(CC2)c3cnc(C#N)c(Cl)c3)c4cc(Br)ccc14
OpenEye OEToolkits 3.1.0.0	CN1c2ccc(cc2C3(C1=O)CCN(CC3)c4cc(c(nc4)C#N)Cl)Br
ACDLabs 14.52	Clc1cc(cnc1C#N)N1CCC2(CC1)C(=O)N(C)c1ccc(Br)cc12

Name:

5-(5-bromo-1-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-piperidin]-1'-yl)-3-chloropyridine-2-carbonitrile

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).