BioLiP

PDB

BioLiP

PDB CCD ID:

MGH

Number of entries in BioLiP:

Chemical formula:

C20 H24 N4 O6

InChI:

InChI=1S/C20H24N4O6/c1-30-20(29)16(9-15-10-21-13-22-15)23-17(25)11-24(12-19(27)28)18(26)8-7-14-5-3-2-4-6-14/h2-6,10,13,16H,7-9,11-12H2,1H3,(H,21,22)(H,23,25)(H,27,28)/t16-/m1/s1

InChIKey:

FTBNIEVYMZAOPN-MRXNPFEDSA-N

SMILES:

Software	SMILES
CACTVS 3.370	COC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)CN(CC(O)=O)C(=O)CCc2ccccc2
OpenEye OEToolkits 1.7.0	COC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)CN(CC(=O)O)C(=O)CCc2ccccc2
CACTVS 3.370	COC(=O)[CH](Cc1c[nH]cn1)NC(=O)CN(CC(O)=O)C(=O)CCc2ccccc2
OpenEye OEToolkits 1.7.0	COC(=O)C(Cc1c[nH]cn1)NC(=O)CN(CC(=O)O)C(=O)CCc2ccccc2
ACDLabs 12.01	O=C(O)CN(C(=O)CCc1ccccc1)CC(=O)NC(C(=O)OC)Cc2ncnc2

Name:

methyl N-(carboxymethyl)-N-(3-phenylpropanoyl)glycyl-D-histidinate;
(S)-2-{2-[Carboxymethyl-(3-phenyl-propionyl)-amino]-acetylamino}-3-(3H-imidazol-4-yl)-propionic acid methyl ester

ZINC:

ZINC000095921294

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).