BioLiP

PDB

BioLiP

PDB CCD ID:

RDX

Number of entries in BioLiP:

Chemical formula:

C22 H23 Cl N4 O4 S

InChI:

InChI=1S/C22H23ClN4O4S/c1-26(8-9-28)32(30,31)27-13-16-6-7-17(23)10-19(16)20(14-27)22(29)25-21-12-24-11-15-4-2-3-5-18(15)21/h2-7,10-12,20,28H,8-9,13-14H2,1H3,(H,25,29)/t20-/m1/s1

InChIKey:

RGTAJMPNICITLK-HXUWFJFHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(CCO)[S](=O)(=O)N1C[CH](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1
ACDLabs 12.01	OCCN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21
OpenEye OEToolkits 2.0.7	CN(CCO)S(=O)(=O)N1Cc2ccc(cc2C(C1)C(=O)Nc3cncc4c3cccc4)Cl
OpenEye OEToolkits 2.0.7	CN(CCO)S(=O)(=O)N1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl
CACTVS 3.385	CN(CCO)[S](=O)(=O)N1C[C@@H](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1

Name:

(4S)-6-chloro-2-[(2-hydroxyethyl)(methyl)sulfamoyl]-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-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).