BioLiP

PDB

BioLiP

PDB CCD ID:

CQP

Number of entries in BioLiP:

Chemical formula:

C21 H22 Cl N3 O3 S

InChI:

InChI=1S/C21H22ClN3O3S/c22-17-6-4-15(5-7-17)14-28-19-10-18(24-13-19)12-25-29(26,27)21-3-1-2-16-11-23-9-8-20(16)21/h1-9,11,18-19,24-25H,10,12-14H2/t18-,19+/m0/s1

InChIKey:

RLNNFNGBXLTQOB-RBUKOAKNSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc2cnccc2c(c1)S(=O)(=O)NC[C@@H]3C[C@H](CN3)OCc4ccc(cc4)Cl
CACTVS 3.341	Clc1ccc(CO[C@H]2CN[C@H](CN[S](=O)(=O)c3cccc4cnccc34)C2)cc1
CACTVS 3.341	Clc1ccc(CO[CH]2CN[CH](CN[S](=O)(=O)c3cccc4cnccc34)C2)cc1
ACDLabs 10.04	O=S(=O)(c2c1ccncc1ccc2)NCC4NCC(OCc3ccc(Cl)cc3)C4
OpenEye OEToolkits 1.5.0	c1cc2cnccc2c(c1)S(=O)(=O)NCC3CC(CN3)OCc4ccc(cc4)Cl

Name:

(4R,2S)-5'-(4-(4-CHLOROBENZYLOXY)PYRROLIDIN-2-YLMETHANESULFONYL)ISOQUINOLINE

DrugBank:

DB07583

ZINC:

ZINC000006745133

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).