Chemical Components in the PDB

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E4O : Summary

Code

E4O

One-letter code

X

Molecule name

(2S,3R)-2-azanyl-N-[(E)-4-[6,7-bis(chloranyl)-4-oxidanylidene-quinazolin-3-yl]but-2-enyl]-3-oxidanyl-butanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S},3~{R})-2-azanyl-~{N}-[(~{E})-4-[6,7-bis(chloranyl)-4-oxidanylidene-quinazolin-3-yl]but-2-enyl]-3-oxidanyl-butanamide

Formula

C16 H18 Cl2 N4 O3

Formal charge

0

Molecular weight

385.245 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](O)[CH](N)C(=O)NCC=CCN1C=Nc2cc(Cl)c(Cl)cc2C1=O
SMILES OpenEye OEToolkits 2.0.7 CC(C(C(=O)NCC=CCN1C=Nc2cc(c(cc2C1=O)Cl)Cl)N)O
Canonical SMILES CACTVS 3.385 C[C@@H](O)[C@H](N)C(=O)NC/C=C/CN1C=Nc2cc(Cl)c(Cl)cc2C1=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H]([C@@H](C(=O)NC/C=C/CN1C=Nc2cc(c(cc2C1=O)Cl)Cl)N)O

IUPAC InChI

InChI=1S/C16H18Cl2N4O3/c1-9(23)14(19)15(24)20-4-2-3-5-22-8-21-13-7-12(18)11(17)6-10(13)16(22)25/h2-3,6-9,14,23H,4-5,19H2,1H3,(H,20,24)/b3-2+/t9-,14+/m1/s1

IUPAC InChI key

YXMAQAPNMNRQQB-XKKUMHBKSA-N
E4O

wwPDB Information

Atom count

43 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-10-10

Last modified at

2020-01-10

Status

Released

Obsoleted

Not Assigned