BioLiP

PDB

BioLiP

PDB CCD ID:

0N6

Number of entries in BioLiP:

Chemical formula:

C23 H26 N4 O3 S

InChI:

InChI=1S/C23H26N4O3S/c24-15-18-5-3-4-17(12-18)13-22(23(28)27-10-1-2-11-27)26-31(29,30)21-7-6-20-16-25-9-8-19(20)14-21/h3-7,12,14,22,25-26H,1-2,8-11,13,16H2/t22-/m1/s1

InChIKey:

WWKTZMSNGFQJAG-JOCHJYFZSA-N

SMILES:

Software	SMILES
CACTVS 3.370	O=C([CH](Cc1cccc(c1)C#N)N[S](=O)(=O)c2ccc3CNCCc3c2)N4CCCC4
ACDLabs 12.01	O=C(N1CCCC1)C(NS(=O)(=O)c2cc3c(cc2)CNCC3)Cc4cccc(C#N)c4
CACTVS 3.370	O=C([C@@H](Cc1cccc(c1)C#N)N[S](=O)(=O)c2ccc3CNCCc3c2)N4CCCC4
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)C#N)C[C@H](C(=O)N2CCCC2)NS(=O)(=O)c3ccc4c(c3)CCNC4
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)C#N)CC(C(=O)N2CCCC2)NS(=O)(=O)c3ccc4c(c3)CCNC4

Name:

(R)-(3-(3-cyanophenyl)-1-oxo-1-(pyrrolidin-1-yl)propan-2-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

ZINC:

ZINC000095920699

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).