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BioLiP

PDB CCD ID: 33K
Number of entries in BioLiP: 2
Chemical formula: C17 H20 N4 O5
InChI: InChI=1S/C17H20N4O5/c22-15(20-14(17(25)26)6-13-7-18-11-19-13)9-21(10-16(23)24)8-12-4-2-1-3-5-12/h1-5,7,11,14H,6,8-10H2,(H,18,19)(H,20,22)(H,23,24)(H,25,26)/t14-/m0/s1
InChIKey: ZCJIWRBKBPEIFF-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)CN(CC(=O)N[CH](Cc1[nH]cnc1)C(O)=O)Cc2ccccc2
OpenEye OEToolkits 1.7.6c1ccc(cc1)CN(CC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)CC(=O)O
CACTVS 3.385OC(=O)CN(CC(=O)N[C@@H](Cc1[nH]cnc1)C(O)=O)Cc2ccccc2
OpenEye OEToolkits 1.7.6c1ccc(cc1)CN(CC(=O)NC(Cc2cnc[nH]2)C(=O)O)CC(=O)O
ACDLabs 12.01O=C(O)CN(Cc1ccccc1)CC(=O)NC(C(=O)O)Cc2cncn2
Name:N-benzyl-N-(carboxymethyl)glycyl-L-histidine
ZINC: ZINC000146325080
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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