BioLiP

PDB

BioLiP

PDB CCD ID:

372

Number of entries in BioLiP:

Chemical formula:

C13 H13 N3 O2

InChI:

InChI=1S/C13H13N3O2/c1-8(17)15-9-3-4-12-11(7-9)10(5-6-14)13(18)16(12)2/h3-4,7,10H,5H2,1-2H3,(H,15,17)/t10-/m1/s1

InChIKey:

PFJVUECMVVMLTI-SNVBAGLBSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(Nc1cc2c(cc1)N(C(=O)C2CC#N)C)C
CACTVS 3.370	CN1C(=O)[CH](CC#N)c2cc(NC(C)=O)ccc12
OpenEye OEToolkits 1.7.6	CC(=O)Nc1ccc2c(c1)C(C(=O)N2C)CC#N
OpenEye OEToolkits 1.7.6	CC(=O)Nc1ccc2c(c1)[C@H](C(=O)N2C)CC#N
CACTVS 3.370	CN1C(=O)[C@H](CC#N)c2cc(NC(C)=O)ccc12

Name:

N-[(3R)-3-(cyanomethyl)-1-methyl-2-oxo-2,3-dihydro-1H-indol-5-yl]acetamide

ZINC:

ZINC000101597983

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).