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BioLiP

PDB CCD ID: FLX
Number of entries in BioLiP: 1
Chemical formula: C21 H26 N3 O6 P
InChI: InChI=1S/C21H26N3O6P/c1-13(2)10-17(23-21(26)18-8-5-9-30-18)20(25)24-19(31(27,28)29)11-14-12-22-16-7-4-3-6-15(14)16/h3-9,12-13,17,19,22H,10-11H2,1-2H3,(H,23,26)(H,24,25)(H2,27,28,29)/t17-,19+/m0/s1
InChIKey: WHPKSASOSKNDPY-PKOBYXMFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)CC(C(=O)NC(Cc1c[nH]c2c1cccc2)P(=O)(O)O)NC(=O)c3ccco3
OpenEye OEToolkits 1.5.0CC(C)C[C@@H](C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)P(=O)(O)O)NC(=O)c3ccco3
CACTVS 3.341CC(C)C[CH](NC(=O)c1occc1)C(=O)N[CH](Cc2c[nH]c3ccccc23)[P](O)(O)=O
CACTVS 3.341CC(C)C[C@H](NC(=O)c1occc1)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)[P](O)(O)=O
ACDLabs 10.04O=C(NC(C(=O)NC(Cc2c1ccccc1nc2)P(=O)(O)O)CC(C)C)c3occc3
Name:N-[(FURAN-2-YL)CARBONYL]-(S)-LEUCYL-(R)-[1-AMINO-2(1H-INDOL-3-YL)ETHYL]-PHOSPHONIC ACID
DrugBank: DB02046
ZINC: ZINC000024985889
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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