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BioLiP

PDB CCD ID: YIC
Number of entries in BioLiP: 2
Chemical formula: C23 H32 N2 O4
InChI: InChI=1S/C23H32N2O4/c26-21(14-13-17-8-4-5-9-17)25-15-7-6-12-20(25)22(27)24-19(23(28)29)16-18-10-2-1-3-11-18/h1-3,10-11,17,19-20H,4-9,12-16H2,(H,24,27)(H,28,29)/t19-,20-/m0/s1
InChIKey: PJAVAHBDHYDQSB-PMACEKPBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(C(=O)O)NC(=O)C2CCCCN2C(=O)CCC3CCCC3
CACTVS 3.385OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2CCCCN2C(=O)CCC3CCCC3
OpenEye OEToolkits 2.0.7c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)[C@@H]2CCCCN2C(=O)CCC3CCCC3
CACTVS 3.385OC(=O)[CH](Cc1ccccc1)NC(=O)[CH]2CCCCN2C(=O)CCC3CCCC3
Name:(2S)-2-[[(2S)-1-(3-cyclopentylpropanoyl)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).
  • 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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