BioLiP

PDB

BioLiP

PDB CCD ID:

R9Z

Number of entries in BioLiP:

Chemical formula:

C24 H24 Cl N3 O4 S

InChI:

InChI=1S/C24H24ClN3O4S/c1-32-24(8-9-24)15-33(30,31)28-13-17-6-7-18(25)10-20(17)21(14-28)23(29)27-22-12-26-11-16-4-2-3-5-19(16)22/h2-7,10-12,21H,8-9,13-15H2,1H3,(H,27,29)/t21-/m1/s1

InChIKey:

XRLQZDQTHAVICV-OAQYLSRUSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	COC1(CC1)CS(=O)(=O)N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21
CACTVS 3.385	COC1(CC1)C[S](=O)(=O)N2C[CH](C(=O)Nc3cncc4ccccc34)c5cc(Cl)ccc5C2
CACTVS 3.385	COC1(CC1)C[S](=O)(=O)N2C[C@@H](C(=O)Nc3cncc4ccccc34)c5cc(Cl)ccc5C2
OpenEye OEToolkits 2.0.7	COC1(CC1)CS(=O)(=O)N2Cc3ccc(cc3C(C2)C(=O)Nc4cncc5c4cccc5)Cl
OpenEye OEToolkits 2.0.7	COC1(CC1)CS(=O)(=O)N2Cc3ccc(cc3[C@@H](C2)C(=O)Nc4cncc5c4cccc5)Cl

Name:

(4S)-6-chloro-N-(isoquinolin-4-yl)-2-[(1-methoxycyclopropyl)methanesulfonyl]-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).