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BioLiP

PDB CCD ID: 53U
Number of entries in BioLiP: 1
Chemical formula: C21 H25 N3 O2
InChI: InChI=1S/C21H25N3O2/c22-18(14-16-8-3-1-4-9-16)21(26)24-13-7-12-19(24)20(25)23-15-17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15,22H2,(H,23,25)/t18-,19+/m1/s1
InChIKey: MEPJWLFTTFHOQO-MOPGFXCFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)NCc3ccccc3)N
CACTVS 3.370N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3ccccc3
ACDLabs 12.01O=C(NCc1ccccc1)C3N(C(=O)C(N)Cc2ccccc2)CCC3
OpenEye OEToolkits 1.7.0c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3ccccc3)N
CACTVS 3.370N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3ccccc3
Name:D-phenylalanyl-N-benzyl-L-prolinamide;
(2S)-1-((2R)-2-amino-3-phenyl-propanoyl)-N-(phenylmethyl)pyrrolidine-2-carboxamide
ChEMBL: CHEMBL116597
DrugBank: DB07143
ZINC: ZINC000053165085
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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