BioLiP

PDB

BioLiP

PDB CCD ID:

9LG

Number of entries in BioLiP:

Chemical formula:

C28 H26 F N3 O3 S

InChI:

InChI=1S/C28H26FN3O3S/c29-24-13-7-8-14-27(24)36(34,35)31-16-15-23-17-25(28(33)30-18-21-9-3-1-4-10-21)32(26(23)20-31)19-22-11-5-2-6-12-22/h1-14,17H,15-16,18-20H2,(H,30,33)

InChIKey:

RHCKOZJXWTXZPZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Fc1ccccc1[S](=O)(=O)N2CCc3cc(n(Cc4ccccc4)c3C2)C(=O)NCc5ccccc5
OpenEye OEToolkits 2.0.6	c1ccc(cc1)CNC(=O)c2cc3c(n2Cc4ccccc4)CN(CC3)S(=O)(=O)c5ccccc5F
ACDLabs 12.01	c4(C(=O)NCc1ccccc1)cc3CCN(S(c2ccccc2F)(=O)=O)Cc3n4Cc5ccccc5

Name:

N,1-dibenzyl-6-[(2-fluorophenyl)sulfonyl]-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

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).