BioLiP

PDB

BioLiP

PDB CCD ID:

LRL

Number of entries in BioLiP:

Chemical formula:

C25 H24 N4 O2 S

InChI:

InChI=1S/C25H24N4O2S/c30-32(31,25-5-1-3-21-16-27-14-12-23(21)25)28-17-22-10-11-24(29-22)19-8-6-18(7-9-19)20-4-2-13-26-15-20/h1-9,12-16,22,24,28-29H,10-11,17H2/t22-,24+/m0/s1

InChIKey:

WDMXDRLBFHUECN-LADGPHEKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2cnccc2c(c1)S(=O)(=O)NCC3CCC(N3)c4ccc(cc4)c5cccnc5
CACTVS 3.385	O=[S](=O)(NC[C@@H]1CC[C@@H](N1)c2ccc(cc2)c3cccnc3)c4cccc5cnccc45
CACTVS 3.385	O=[S](=O)(NC[CH]1CC[CH](N1)c2ccc(cc2)c3cccnc3)c4cccc5cnccc45
OpenEye OEToolkits 2.0.7	c1cc2cnccc2c(c1)S(=O)(=O)NC[C@@H]3CC[C@@H](N3)c4ccc(cc4)c5cccnc5

Name:

~{N}-[[(2~{S},5~{R})-5-(4-pyridin-3-ylphenyl)pyrrolidin-2-yl]methyl]isoquinoline-5-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).