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6LG : Summary

Code

6LG

One-letter code

X

Molecule name

(1R)-1-{3-[3-(dimethylcarbamoyl)phenoxy]-4-nitrophenyl}ethyl bis[(aziridin-1-yl)]phosphinate

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R)-1-{3-[3-(dimethylcarbamoyl)phenoxy]-4-nitrophenyl}ethyl bis[(aziridin-1-yl)]phosphinate
OpenEye OEToolkits 2.0.4 3-[5-[(1~{R})-1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitro-phenoxy]-~{N},~{N}-dimethyl-benzamide

Formula

C21 H25 N4 O6 P

Formal charge

0

Molecular weight

460.42 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3(c([N+]([O-])=O)ccc(C(OP(N1CC1)(N2CC2)=O)C)c3)Oc4cc(C(=O)N(C)C)ccc4
SMILES CACTVS 3.385 C[CH](O[P](=O)(N1CC1)N2CC2)c3ccc(c(Oc4cccc(c4)C(=O)N(C)C)c3)[N+]([O-])=O
SMILES OpenEye OEToolkits 2.0.4 CC(c1ccc(c(c1)Oc2cccc(c2)C(=O)N(C)C)[N+](=O)[O-])OP(=O)(N3CC3)N4CC4
Canonical SMILES CACTVS 3.385 C[C@@H](O[P](=O)(N1CC1)N2CC2)c3ccc(c(Oc4cccc(c4)C(=O)N(C)C)c3)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 2.0.4 C[C@H](c1ccc(c(c1)Oc2cccc(c2)C(=O)N(C)C)[N+](=O)[O-])OP(=O)(N3CC3)N4CC4

IUPAC InChI

InChI=1S/C21H25N4O6P/c1-15(31-32(29,23-9-10-23)24-11-12-24)16-7-8-19(25(27)28)20(14-16)30-18-6-4-5-17(13-18)21(26)22(2)3/h4-8,13-15H,9-12H2,1-3H3/t15-/m1/s1

IUPAC InChI key

NWGZZGNICQFUHV-OAHLLOKOSA-N
6LG

wwPDB Information

Atom count

57 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-05-12

Last modified at

2017-04-28

Status

Released

Obsoleted

Not Assigned