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BioLiP

PDB CCD ID: I8F
Number of entries in BioLiP: 2
Chemical formula: C24 H34 N2 O4
InChI: InChI=1S/C24H34N2O4/c27-22(15-14-18-9-3-1-4-10-18)26-16-8-7-13-21(26)23(28)25-20(24(29)30)17-19-11-5-2-6-12-19/h2,5-6,11-12,18,20-21H,1,3-4,7-10,13-17H2,(H,25,28)(H,29,30)/t20-,21-/m0/s1
InChIKey: XVAOXPXEZULIIX-SFTDATJTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2CCCCN2C(=O)CCC3CCCCC3
CACTVS 3.385OC(=O)[CH](Cc1ccccc1)NC(=O)[CH]2CCCCN2C(=O)CCC3CCCCC3
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(C(=O)O)NC(=O)C2CCCCN2C(=O)CCC3CCCCC3
OpenEye OEToolkits 2.0.7c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)[C@@H]2CCCCN2C(=O)CCC3CCCCC3
Name:(2~{S})-2-[[(2~{S})-1-(3-cyclohexylpropanoyl)piperidin-2-yl]carbonylamino]-3-phenyl-propanoic acid
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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