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BioLiP

PDB CCD ID: D0L
Number of entries in BioLiP: 12
Chemical formula: C21 H32 N2 O3
InChI: InChI=1S/C21H32N2O3/c1-2-3-4-5-9-14-23-15-10-13-19(23)20(24)22-18(21(25)26)16-17-11-7-6-8-12-17/h6-8,11-12,18-19H,2-5,9-10,13-16H2,1H3,(H,22,24)(H,25,26)/t18-,19-/m0/s1
InChIKey: UZXMNGCHFSENBI-OALUTQOASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCCN1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)O
CACTVS 3.385CCCCCCCN1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(O)=O
CACTVS 3.385CCCCCCCN1CCC[CH]1C(=O)N[CH](Cc2ccccc2)C(O)=O
OpenEye OEToolkits 2.0.7CCCCCCCN1CCCC1C(=O)NC(Cc2ccccc2)C(=O)O
Name:(2S)-2-[[(2S)-1-heptylpyrrolidin-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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