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BioLiP

PDB CCD ID: 4CF
Number of entries in BioLiP: 3
Chemical formula: C10 H10 N2 O2
InChI: InChI=1S/C10H10N2O2/c11-6-8-3-1-7(2-4-8)5-9(12)10(13)14/h1-4,9H,5,12H2,(H,13,14)/t9-/m0/s1
InChIKey: KWIPUXXIFQQMKN-VIFPVBQESA-N
SMILES:
SoftwareSMILES
CACTVS 3.370N[C@@H](Cc1ccc(cc1)C#N)C(O)=O
CACTVS 3.370N[CH](Cc1ccc(cc1)C#N)C(O)=O
OpenEye OEToolkits 1.7.0c1cc(ccc1CC(C(=O)O)N)C#N
OpenEye OEToolkits 1.7.0c1cc(ccc1C[C@@H](C(=O)O)N)C#N
ACDLabs 12.01O=C(O)C(N)Cc1ccc(C#N)cc1
Name:4-cyano-L-phenylalanine
ZINC: ZINC000004202289
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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