|
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
|
|
Formula
|
C16 H18 Cl2 N4 O3
|
Formal charge
|
0
|
Molecular weight
|
385.245 Da
|
SMILES
|
Type | Program | Version | Descriptor |
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 |
|
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
|
|