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BioLiP

PDB CCD ID: 0FG
Number of entries in BioLiP: 3
Chemical formula: C22 H28 F N3 O2
InChI: InChI=1S/C22H28FN3O2/c1-15(2)12-19(24)21(27)26-20(13-16-6-4-3-5-7-16)22(28)25-14-17-8-10-18(23)11-9-17/h3-11,15,19-20H,12-14,24H2,1-2H3,(H,25,28)(H,26,27)/t19-,20+/m1/s1
InChIKey: BCQKEAUFNXECKN-UXHICEINSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(C)C[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc2ccc(F)cc2
CACTVS 3.370CC(C)C[CH](N)C(=O)N[CH](Cc1ccccc1)C(=O)NCc2ccc(F)cc2
OpenEye OEToolkits 1.7.0CC(C)C[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc2ccc(cc2)F)N
ACDLabs 12.01Fc1ccc(cc1)CNC(=O)C(NC(=O)C(N)CC(C)C)Cc2ccccc2
OpenEye OEToolkits 1.7.0CC(C)CC(C(=O)NC(Cc1ccccc1)C(=O)NCc2ccc(cc2)F)N
Name:D-leucyl-N-(4-fluorobenzyl)-L-phenylalaninamide
ChEMBL: CHEMBL4446943
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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