BioLiP

PDB

BioLiP

PDB CCD ID:

YFI

Number of entries in BioLiP:

Chemical formula:

C17 H16 Cl N5 O2 S

InChI:

InChI=1S/C17H16ClN5O2S/c1-26(24,25)23-8-12-7-20-17(22-16(12)9-23)21-14-4-10-2-13(18)3-11(6-19)15(10)5-14/h2-3,7,14H,4-5,8-9H2,1H3,(H,20,21,22)/t14-/m1/s1

InChIKey:

ODVKNZKFSLCKRF-CQSZACIVSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc1cc2CC(Cc2c(C#N)c1)Nc1ncc2CN(Cc2n1)S(C)(=O)=O
OpenEye OEToolkits 2.0.7	CS(=O)(=O)N1Cc2cnc(nc2C1)N[C@H]3Cc4cc(cc(c4C3)C#N)Cl
CACTVS 3.385	C[S](=O)(=O)N1Cc2cnc(N[C@H]3Cc4cc(Cl)cc(C#N)c4C3)nc2C1
CACTVS 3.385	C[S](=O)(=O)N1Cc2cnc(N[CH]3Cc4cc(Cl)cc(C#N)c4C3)nc2C1
OpenEye OEToolkits 2.0.7	CS(=O)(=O)N1Cc2cnc(nc2C1)NC3Cc4cc(cc(c4C3)C#N)Cl

Name:

(2R)-6-chloro-2-{[6-(methanesulfonyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]amino}-2,3-dihydro-1H-indene-4-carbonitrile

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).