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BioLiP Library

PDB CCD ID: A1AJ7
Number of entries in BioLiP: 2
Chemical formula: C10 H10 N2 O2
InChI: InChI=1S/C10H10N2O2/c1-7(10(12)13)14-9-5-3-2-4-8(9)6-11/h2-5,7H,1H3,(H2,12,13)/t7-/m0/s1
InChIKey: DQKFGAITHBWHRW-ZETCQYMHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](Oc1ccccc1C#N)C(N)=O
CACTVS 3.385C[C@H](Oc1ccccc1C#N)C(N)=O
ACDLabs 12.01CC(Oc1ccccc1C#N)C(N)=O
OpenEye OEToolkits 2.0.7CC(C(=O)N)Oc1ccccc1C#N
OpenEye OEToolkits 2.0.7C[C@@H](C(=O)N)Oc1ccccc1C#N
Name:(2S)-2-(2-cyanophenoxy)propanamide
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)(download the PDF file).
  • 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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