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BioLiP

PDB CCD ID: GIA
Number of entries in BioLiP: 3
Chemical formula: C20 H16 F N O3
InChI: InChI=1S/C20H16FNO3/c21-17-7-3-4-13(10-17)11-18(20(24)25)22-19(23)16-9-8-14-5-1-2-6-15(14)12-16/h1-10,12,18H,11H2,(H,22,23)(H,24,25)/t18-/m1/s1
InChIKey: JVSARVOIIXAOKH-GOSISDBHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OC(=O)[CH](Cc1cccc(F)c1)NC(=O)c2ccc3ccccc3c2
CACTVS 3.341OC(=O)[C@@H](Cc1cccc(F)c1)NC(=O)c2ccc3ccccc3c2
ACDLabs 10.04Fc1cc(ccc1)CC(C(=O)O)NC(=O)c3cc2ccccc2cc3
OpenEye OEToolkits 1.5.0c1ccc2cc(ccc2c1)C(=O)N[C@H](Cc3cccc(c3)F)C(=O)O
OpenEye OEToolkits 1.5.0c1ccc2cc(ccc2c1)C(=O)NC(Cc3cccc(c3)F)C(=O)O
Name:3-fluoro-N-(naphthalen-2-ylcarbonyl)-D-phenylalanine
ChEMBL: CHEMBL1090719
ZINC: ZINC000049068797
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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