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BioLiP

PDB CCD ID: MGJ
Number of entries in BioLiP: 2
Chemical formula: C20 H27 N5 O4
InChI: InChI=1S/C20H27N5O4/c1-21-20(29)17(10-16-11-22-14-23-16)24-18(26)12-25(13-19(27)28)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,11,14,17H,5,8-10,12-13H2,1H3,(H,21,29)(H,22,23)(H,24,26)(H,27,28)/t17-/m0/s1
InChIKey: QEPAXTJXHXPFJN-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C[N@](CCCc2ccccc2)CC(=O)O
CACTVS 3.370CNC(=O)[CH](Cc1c[nH]cn1)NC(=O)CN(CCCc2ccccc2)CC(O)=O
CACTVS 3.370CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN(CCCc2ccccc2)CC(O)=O
OpenEye OEToolkits 1.7.2CNC(=O)C(Cc1c[nH]cn1)NC(=O)CN(CCCc2ccccc2)CC(=O)O
ACDLabs 12.01O=C(O)CN(CCCc1ccccc1)CC(=O)NC(C(=O)NC)Cc2ncnc2
Name:N-(carboxymethyl)-N-(3-phenylpropyl)glycyl-N-methyl-L-histidinamide;
[{[(S)-2-(1H-Imidazol-4-yl)-1-methylcarbamoyl-ethylcarbamoyl]-methyl}-(3-phenyl-propyl)-amino]-acetic acid
ChEMBL: CHEMBL3235416
ZINC: ZINC000095921402
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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