BioLiP

PDB

BioLiP

PDB CCD ID:

O4T

Number of entries in BioLiP:

Chemical formula:

C18 H20 Cl N3 O3 S

InChI:

InChI=1S/C18H20ClN3O3S/c1-11(21-26(4,24)25)12-7-14(10-20-9-12)22-17(23)15-6-5-13(19)8-16(15)18(22,2)3/h5-11,21H,1-4H3/t11-/m1/s1

InChIKey:

LXULFFHUCXHBBS-LLVKDONJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@H](c1cc(cnc1)N2C(=O)c3ccc(cc3C2(C)C)Cl)NS(=O)(=O)C
CACTVS 3.385	C[C@@H](N[S](C)(=O)=O)c1cncc(c1)N2C(=O)c3ccc(Cl)cc3C2(C)C
CACTVS 3.385	C[CH](N[S](C)(=O)=O)c1cncc(c1)N2C(=O)c3ccc(Cl)cc3C2(C)C
OpenEye OEToolkits 2.0.7	CC(c1cc(cnc1)N2C(=O)c3ccc(cc3C2(C)C)Cl)NS(=O)(=O)C

Name:

~{N}-[(1~{R})-1-[5-(6-chloranyl-1,1-dimethyl-3-oxidanylidene-isoindol-2-yl)pyridin-3-yl]ethyl]methanesulfonamide

ChEMBL:

CHEMBL4632486

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).