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BioLiP

PDB CCD ID: V8D
Number of entries in BioLiP: 6
Chemical formula: C14 H16 N2 O2
InChI: InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m1/s1
InChIKey: NPUKDXXFDDZOKR-LLVKDONJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCOC(=O)c1cncn1[CH](C)c2ccccc2
OpenEye OEToolkits 2.0.7CCOC(=O)c1cncn1C(C)c2ccccc2
ACDLabs 12.01C(C)(n1c(cnc1)C(OCC)=O)c2ccccc2
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CCOC(=O)c1cncn1[C@H](C)c2ccccc2
Name:Etomidate
ChEMBL: CHEMBL681
DrugBank: DB00292
ZINC: ZINC000000001408
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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