BioLiP

PDB

BioLiP

PDB CCD ID:

A1AV6

Number of entries in BioLiP:

Chemical formula:

C16 H21 N3 O3

InChI:

InChI=1S/C16H21N3O3/c1-9(2)7-12(15(17)20)19-16(21)13-8-10-11(18-13)5-4-6-14(10)22-3/h4-6,8-9,12,18H,7H2,1-3H3,(H2,17,20)(H,19,21)/t12-/m0/s1

InChIKey:

ITEMZIMXDSGBIL-LBPRGKRZSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	NC(=O)C(CC(C)C)NC(=O)c1cc2c(cccc2OC)[NH]1
OpenEye OEToolkits 2.0.7	CC(C)CC(C(=O)N)NC(=O)c1cc2c([nH]1)cccc2OC
CACTVS 3.385	COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(N)=O
OpenEye OEToolkits 2.0.7	CC(C)C[C@@H](C(=O)N)NC(=O)c1cc2c([nH]1)cccc2OC
CACTVS 3.385	COc1cccc2[nH]c(cc12)C(=O)N[CH](CC(C)C)C(N)=O

Name:

N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide

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).