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BioLiP

PDB CCD ID: OPF
Number of entries in BioLiP: 2
Chemical formula: C21 H30 N2 O4
InChI: InChI=1S/C21H30N2O4/c1-2-3-4-8-13-19(24)23-14-9-12-18(23)20(25)22-17(21(26)27)15-16-10-6-5-7-11-16/h5-7,10-11,17-18H,2-4,8-9,12-15H2,1H3,(H,22,25)(H,26,27)/t17-,18-/m0/s1
InChIKey: KCUINPWAPBBNCA-ROUUACIJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCC(=O)N1CCCC1C(=O)NC(Cc2ccccc2)C(=O)O
OpenEye OEToolkits 2.0.7CCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)O
CACTVS 3.385CCCCCCC(=O)N1CCC[CH]1C(=O)N[CH](Cc2ccccc2)C(O)=O
CACTVS 3.385CCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(O)=O
Name:(2S)-2-[[(2S)-1-heptanoylpyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid;
N-enanthoyl-L-prolyl-L-phenylalanine
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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