BioLiP

PDB

BioLiP

PDB CCD ID:

R74

Number of entries in BioLiP:

Chemical formula:

C18 H19 N3 O4 S

InChI:

InChI=1S/C18H19N3O4S/c22-17(8-13-1-2-15-16(7-13)25-11-24-15)21-14(10-26)18(23)20-9-12-3-5-19-6-4-12/h1-7,14,26H,8-11H2,(H,20,23)(H,21,22)/t14-/m0/s1

InChIKey:

PDIUERQHFJXFMT-AWEZNQCLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	SC[C@H](NC(=O)Cc1ccc2OCOc2c1)C(=O)NCc3ccncc3
ACDLabs 12.01	O=C(C(CS)NC(Cc2ccc1OCOc1c2)=O)NCc3ccncc3
CACTVS 3.385	SC[CH](NC(=O)Cc1ccc2OCOc2c1)C(=O)NCc3ccncc3
OpenEye OEToolkits 2.0.7	c1cc2c(cc1CC(=O)NC(CS)C(=O)NCc3ccncc3)OCO2
OpenEye OEToolkits 2.0.7	c1cc2c(cc1CC(=O)N[C@@H](CS)C(=O)NCc3ccncc3)OCO2

Name:

N~2~-[(2H-1,3-benzodioxol-5-yl)acetyl]-N-[(pyridin-4-yl)methyl]-L-cysteinamide

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).