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BioLiP

PDB CCD ID: 1VP
Number of entries in BioLiP: 1
Chemical formula: C18 H25 N3 O5
InChI: InChI=1S/C18H25N3O5/c1-13(22)19-10-6-5-9-15(18(25)26)21-17(24)12-20-16(23)11-14-7-3-2-4-8-14/h2-4,7-8,15H,5-6,9-12H2,1H3,(H,19,22)(H,20,23)(H,21,24)(H,25,26)/t15-/m0/s1
InChIKey: VCECDMBCQWWZKG-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)NCCCC[C@H](NC(=O)CNC(=O)Cc1ccccc1)C(O)=O
OpenEye OEToolkits 1.7.6CC(=O)NCCCCC(C(=O)O)NC(=O)CNC(=O)Cc1ccccc1
OpenEye OEToolkits 1.7.6CC(=O)NCCCC[C@@H](C(=O)O)NC(=O)CNC(=O)Cc1ccccc1
ACDLabs 12.01O=C(NCC(=O)NC(C(=O)O)CCCCNC(=O)C)Cc1ccccc1
CACTVS 3.385CC(=O)NCCCC[CH](NC(=O)CNC(=O)Cc1ccccc1)C(O)=O
Name:N-(phenylacetyl)glycyl-N~6~-acetyl-L-lysine
ZINC: ZINC000095920959
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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