BioLiP

PDB

BioLiP

PDB CCD ID:

RFF

Number of entries in BioLiP:

Chemical formula:

C22 H21 Cl N6 O3 S

InChI:

InChI=1S/C22H21ClN6O3S/c1-28-20-15(8-26-28)7-25-9-19(20)27-21(30)18-11-29(10-14-2-3-16(23)6-17(14)18)33(31,32)13-22(12-24)4-5-22/h2-3,6-9,18H,4-5,10-11,13H2,1H3,(H,27,30)/t18-/m1/s1

InChIKey:

ZFCGSGJZJHDJGS-GOSISDBHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1ncc2cncc(NC(=O)[C@@H]3CN(Cc4ccc(Cl)cc34)[S](=O)(=O)CC5(CC5)C#N)c12
OpenEye OEToolkits 2.0.7	Cn1c2c(cncc2NC(=O)C3CN(Cc4c3cc(cc4)Cl)S(=O)(=O)CC5(CC5)C#N)cn1
OpenEye OEToolkits 2.0.7	Cn1c2c(cncc2NC(=O)[C@@H]3CN(Cc4c3cc(cc4)Cl)S(=O)(=O)CC5(CC5)C#N)cn1
CACTVS 3.385	Cn1ncc2cncc(NC(=O)[CH]3CN(Cc4ccc(Cl)cc34)[S](=O)(=O)CC5(CC5)C#N)c12
ACDLabs 12.01	Cn1ncc2cncc(NC(=O)C3CN(Cc4ccc(Cl)cc43)S(=O)(=O)CC3(C#N)CC3)c12

Name:

(4S)-6-chloro-2-[(1-cyanocyclopropyl)methanesulfonyl]-N-(1-methyl-1H-pyrazolo[4,3-c]pyridin-7-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).