BioLiP

PDB

BioLiP

PDB CCD ID:

S01

Number of entries in BioLiP:

Chemical formula:

C27 H26 Cl N3 O

InChI:

InChI=1S/C27H26ClN3O/c1-18-14-22-3-2-21-16-23(28)4-5-24(21)26(27(22)30-17-18)20-8-12-31(13-9-20)25(32)15-19-6-10-29-11-7-19/h4-7,10-11,14,16-17H,2-3,8-9,12-13,15H2,1H3

InChIKey:

KJDFLBHKZQUEFX-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(N4CC\C(=C2/c1ccc(Cl)cc1CCc3cc(cnc23)C)CC4)Cc5ccncc5
OpenEye OEToolkits 1.5.0	Cc1cc2c(nc1)C(=C3CCN(CC3)C(=O)Cc4ccncc4)c5ccc(cc5CC2)Cl
CACTVS 3.341	Cc1cnc2c(CCc3cc(Cl)ccc3C2=C4CCN(CC4)C(=O)Cc5ccncc5)c1

Name:

1-[4-(8-CHLORO-3-METHYL-5,6-DIHYDRO-BENZO[5,6]CYCLOHEPTA[1,2-B]PYRIDIN-11-YLIDENE)-PIPERIDIN-1-YL]-2-PYRIDIN-4-YL-ETHANONE

ChEMBL:

CHEMBL334635

ZINC:

ZINC000000601987

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).