BioLiP

PDB

BioLiP

PDB CCD ID:

Q4P

Number of entries in BioLiP:

Chemical formula:

C20 H14 Cl F N2 O2

InChI:

InChI=1S/C20H14ClFN2O2/c21-9-12-10-24(17-3-4-18-14(19(12)17)5-6-26-18)20(25)16-8-11-7-13(22)1-2-15(11)23-16/h1-8,12,23H,9-10H2/t12-/m1/s1

InChIKey:

ATYWMISRLWKSNW-GFCCVEGCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c(cc1F)cc([nH]2)C(=O)N3C[C@H](c4c3ccc5c4cco5)CCl
CACTVS 3.385	Fc1ccc2[nH]c(cc2c1)C(=O)N3C[CH](CCl)c4c3ccc5occc45
CACTVS 3.385	Fc1ccc2[nH]c(cc2c1)C(=O)N3C[C@@H](CCl)c4c3ccc5occc45
ACDLabs 12.01	c15c(cc(F)cc1)cc(C(N2CC(CCl)c3c4c(ccc23)occ4)=O)n5
OpenEye OEToolkits 2.0.7	c1cc2c(cc1F)cc([nH]2)C(=O)N3CC(c4c3ccc5c4cco5)CCl

Name:

[(8S)-8-(chloromethyl)-7,8-dihydro-6H-furo[3,2-e]indol-6-yl](5-fluoro-1H-indol-2-yl)methanone

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).