BioLiP

PDB

BioLiP

PDB CCD ID:

YLI

Number of entries in BioLiP:

Chemical formula:

C18 H17 Br N2 O2 S

InChI:

InChI=1S/C18H17BrN2O2S/c19-12-6-4-11(5-7-12)18-15-3-1-2-14(15)16-10-13(24(20,22)23)8-9-17(16)21-18/h1-2,4-10,14-15,18,21H,3H2,(H2,20,22,23)/t14-,15+,18+/m0/s1

InChIKey:

YNCXHXYZTLIZTO-HDMKZQKVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1[C@@H]2[C@@H]3CC=C[C@@H]3c4cc(ccc4N2)S(=O)(=O)N)Br
CACTVS 3.385	N[S](=O)(=O)c1ccc2N[CH]([CH]3CC=C[CH]3c2c1)c4ccc(Br)cc4
OpenEye OEToolkits 2.0.7	c1cc(ccc1C2C3CC=CC3c4cc(ccc4N2)S(=O)(=O)N)Br
CACTVS 3.385	N[S](=O)(=O)c1ccc2N[C@@H]([C@@H]3CC=C[C@@H]3c2c1)c4ccc(Br)cc4
ACDLabs 12.01	NS(=O)(=O)c1ccc2NC(C3CC=CC3c2c1)c1ccc(Br)cc1

Name:

(3aR,4S,9bS)-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

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).