BioLiP

PDB

BioLiP

PDB CCD ID:

A1EWS

Number of entries in BioLiP:

Chemical formula:

C27 H24 Br Cl F N3 O

InChI:

InChI=1S/C27H24BrClFN3O/c28-25-10-5-20(17-31-25)26(34)33-18-27(23-16-22(30)8-9-24(23)33)11-14-32(15-12-27)13-1-2-19-3-6-21(29)7-4-19/h1-10,16-17H,11-15,18H2/b2-1+

InChIKey:

RDXPBCTWNYFBFI-OWOJBTEDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1C=CCN2CCC3(CC2)CN(c4c3cc(cc4)F)C(=O)c5ccc(nc5)Br)Cl
CACTVS 3.385	Fc1ccc2N(CC3(CCN(CC3)CC=Cc4ccc(Cl)cc4)c2c1)C(=O)c5ccc(Br)nc5
CACTVS 3.385	Fc1ccc2N(CC3(CCN(CC3)C/C=C/c4ccc(Cl)cc4)c2c1)C(=O)c5ccc(Br)nc5
OpenEye OEToolkits 2.0.7	c1cc(ccc1/C=C/CN2CCC3(CC2)CN(c4c3cc(cc4)F)C(=O)c5ccc(nc5)Br)Cl

Name:

(6-bromanylpyridin-3-yl)-[1'-[(~{E})-3-(4-chlorophenyl)prop-2-enyl]-5-fluoranyl-spiro[2~{H}-indole-3,4'-piperidine]-1-yl]methanone

ChEMBL:

CHEMBL4070488

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).