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BioLiP

PDB CCD ID: MGH
Number of entries in BioLiP: 2
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:
SoftwareSMILES
CACTVS 3.370COC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)CN(CC(O)=O)C(=O)CCc2ccccc2
OpenEye OEToolkits 1.7.0COC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)CN(CC(=O)O)C(=O)CCc2ccccc2
CACTVS 3.370COC(=O)[CH](Cc1c[nH]cn1)NC(=O)CN(CC(O)=O)C(=O)CCc2ccccc2
OpenEye OEToolkits 1.7.0COC(=O)C(Cc1c[nH]cn1)NC(=O)CN(CC(=O)O)C(=O)CCc2ccccc2
ACDLabs 12.01O=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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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