BioLiP

PDB

BioLiP

PDB CCD ID:

V8D

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.385	CCOC(=O)c1cncn1[CH](C)c2ccccc2
OpenEye OEToolkits 2.0.7	CCOC(=O)c1cncn1C(C)c2ccccc2
ACDLabs 12.01	C(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, Lydia 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).