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BioLiP

PDB CCD ID: RQD
Number of entries in BioLiP: 4
Chemical formula: C10 H12 F N O2
InChI: InChI=1S/C10H12FNO2/c1-14-10(13)9(12)6-7-2-4-8(11)5-3-7/h2-5,9H,6,12H2,1H3/t9-/m0/s1
InChIKey: NCSHKOSBEYDZFY-VIFPVBQESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)[CH](N)Cc1ccc(F)cc1
CACTVS 3.385COC(=O)[C@@H](N)Cc1ccc(F)cc1
OpenEye OEToolkits 2.0.6COC(=O)[C@H](Cc1ccc(cc1)F)N
ACDLabs 12.01c1(ccc(F)cc1)CC(N)C(OC)=O
OpenEye OEToolkits 2.0.6COC(=O)C(Cc1ccc(cc1)F)N
Name:methyl 4-fluoro-L-phenylalaninate
ZINC: ZINC000031969754
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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