Chemical Components in the PDB

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FYP : Summary

Code

FYP

One-letter code

X

Molecule name

ethyl 8-fluoro-5-methyl-6-oxo-5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

Synonyms

Flumazenil

Systematic names

ProgramVersionName
ACDLabs 12.01 ethyl 8-fluoro-5-methyl-6-oxo-5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
OpenEye OEToolkits 2.0.7 ethyl 8-fluoranyl-5-methyl-6-oxidanylidene-4~{H}-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

Formula

C15 H14 F N3 O3

Formal charge

0

Molecular weight

303.288 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCOC(c3c2CN(C(c1c(ccc(c1)F)n2cn3)=O)C)=O
SMILES CACTVS 3.385 CCOC(=O)c1ncn2c1CN(C)C(=O)c3cc(F)ccc23
SMILES OpenEye OEToolkits 2.0.7 CCOC(=O)c1c2n(cn1)-c3ccc(cc3C(=O)N(C2)C)F
Canonical SMILES CACTVS 3.385 CCOC(=O)c1ncn2c1CN(C)C(=O)c3cc(F)ccc23
Canonical SMILES OpenEye OEToolkits 2.0.7 CCOC(=O)c1c2n(cn1)-c3ccc(cc3C(=O)N(C2)C)F

IUPAC InChI

InChI=1S/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3

IUPAC InChI key

OFBIFZUFASYYRE-UHFFFAOYSA-N
FYP

wwPDB Information

Atom count

36 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-04-25

Last modified at

2020-06-23

Status

Released

Obsoleted

Not Assigned