Chemical Components in the PDB

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EIE : Summary

Code

EIE

One-letter code

X

Molecule name

ethyl 8-[(azanylidene-$l^{4}-azanylidene)amino]-5-methyl-6-oxidanylidene-4~{H}-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ethyl 8-azido-5-methyl-6-oxidanylidene-4~{H}-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

Formula

C15 H14 N6 O3

Formal charge

0

Molecular weight

326.31 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCOC(=O)c1ncn2c1CN(C)C(=O)c3cc(ccc23)N=[N+]=[N-]
SMILES OpenEye OEToolkits 2.0.7 CCOC(=O)c1c2n(cn1)-c3ccc(cc3C(=O)N(C2)C)N=[N+]=[N-]
Canonical SMILES CACTVS 3.385 CCOC(=O)c1ncn2c1CN(C)C(=O)c3cc(ccc23)N=[N+]=[N-]
Canonical SMILES OpenEye OEToolkits 2.0.7 CCOC(=O)c1c2n(cn1)-c3ccc(cc3C(=O)N(C2)C)N=[N+]=[N-]

IUPAC InChI

InChI=1S/C15H14N6O3/c1-3-24-15(23)13-12-7-20(2)14(22)10-6-9(18-19-16)4-5-11(10)21(12)8-17-13/h4-6,8H,3,7H2,1-2H3

IUPAC InChI key

CFSOJZTUTOQNIA-UHFFFAOYSA-N
EIE

wwPDB Information

Atom count

38 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-01-05

Last modified at

2022-08-22

Status

Released

Obsoleted

Not Assigned