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BioLiP

PDB CCD ID: MGW
Number of entries in BioLiP: 2
Chemical formula: C19 H24 N4 O5
InChI: InChI=1S/C19H24N4O5/c1-28-19(27)16(9-15-10-20-13-21-15)22-17(24)11-23(12-18(25)26)8-7-14-5-3-2-4-6-14/h2-6,10,13,16H,7-9,11-12H2,1H3,(H,20,21)(H,22,24)(H,25,26)/t16-/m0/s1
InChIKey: GGPUXIJTYUPCEL-INIZCTEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2COC(=O)C(Cc1cnc[nH]1)NC(=O)CN(CCc2ccccc2)CC(=O)O
CACTVS 3.370COC(=O)[CH](Cc1[nH]cnc1)NC(=O)CN(CCc2ccccc2)CC(O)=O
OpenEye OEToolkits 1.7.2COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C[N@@](CCc2ccccc2)CC(=O)O
CACTVS 3.370COC(=O)[C@H](Cc1[nH]cnc1)NC(=O)CN(CCc2ccccc2)CC(O)=O
ACDLabs 12.01O=C(O)CN(CCc1ccccc1)CC(=O)NC(C(=O)OC)Cc2cncn2
Name:methyl N-(carboxymethyl)-N-(2-phenylethyl)glycyl-L-histidinate;
( (S)-2-[2-(Carboxymethyl-phenethyl-amino)-acetylamino]-3-(1H-imidazol-4-yl)-propionic acid methyl ester
ChEMBL: CHEMBL3235413
ZINC: ZINC000095921295
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).
  • 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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