BioLiP

PDB

BioLiP

PDB CCD ID:

M49

Number of entries in BioLiP:

Chemical formula:

C14 H17 N3 O3

InChI:

InChI=1S/C14H17N3O3/c1-8(18)15-6-5-11-12-7-10(16-9(2)19)3-4-13(12)17-14(11)20/h3-4,7,11H,5-6H2,1-2H3,(H,15,18)(H,16,19)(H,17,20)/t11-/m1/s1

InChIKey:

AFKNIIZCTCAFIO-LLVKDONJSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(Nc1cc2c(cc1)NC(=O)C2CCNC(=O)C)C
OpenEye OEToolkits 1.7.6	CC(=O)NCCC1c2cc(ccc2NC1=O)NC(=O)C
CACTVS 3.370	CC(=O)NCC[C@H]1C(=O)Nc2ccc(NC(C)=O)cc12
OpenEye OEToolkits 1.7.6	CC(=O)NCC[C@@H]1c2cc(ccc2NC1=O)NC(=O)C
CACTVS 3.370	CC(=O)NCC[CH]1C(=O)Nc2ccc(NC(C)=O)cc12

Name:

N-{(3R)-3-[2-(acetylamino)ethyl]-2-oxo-2,3-dihydro-1H-indol-5-yl}acetamide

ZINC:

ZINC000101597988

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).