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BioLiP

PDB CCD ID: 8BV
Number of entries in BioLiP: 4
Chemical formula: C10 H13 N O2
InChI: InChI=1S/C10H13NO2/c1-7(2)13-9-6-4-3-5-8(9)10(11)12/h3-7H,1-2H3,(H2,11,12)
InChIKey: BTHLVVULQLRTBK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1ccc(c(c1)OC(C)C)C(=O)N
OpenEye OEToolkits 2.0.6CC(C)Oc1ccccc1C(=O)N
CACTVS 3.385CC(C)Oc1ccccc1C(N)=O
Name:2-[(propan-2-yl)oxy]benzamide
ChEMBL: CHEMBL4093989
ZINC: ZINC000000083593
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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