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JHR : Summary

Code

JHR

One-letter code

X

Molecule name

[4-[(2~{S})-2-[2-(4-fluorophenyl)ethanoylamino]-3-[(4-fluorophenyl)methylamino]-3-oxidanylidene-propyl]phenyl] dihydrogen phosphate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [4-[(2~{S})-2-[2-(4-fluorophenyl)ethanoylamino]-3-[(4-fluorophenyl)methylamino]-3-oxidanylidene-propyl]phenyl] dihydrogen phosphate

Formula

C24 H23 F2 N2 O6 P

Formal charge

0

Molecular weight

504.42 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O[P](O)(=O)Oc1ccc(C[CH](NC(=O)Cc2ccc(F)cc2)C(=O)NCc3ccc(F)cc3)cc1
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CC(C(=O)NCc2ccc(cc2)F)NC(=O)Cc3ccc(cc3)F)OP(=O)(O)O
Canonical SMILES CACTVS 3.385 O[P](O)(=O)Oc1ccc(C[C@H](NC(=O)Cc2ccc(F)cc2)C(=O)NCc3ccc(F)cc3)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C[C@@H](C(=O)NCc2ccc(cc2)F)NC(=O)Cc3ccc(cc3)F)OP(=O)(O)O

IUPAC InChI

InChI=1S/C24H23F2N2O6P/c25-19-7-1-17(2-8-19)14-23(29)28-22(24(30)27-15-18-3-9-20(26)10-4-18)13-16-5-11-21(12-6-16)34-35(31,32)33/h1-12,22H,13-15H2,(H,27,30)(H,28,29)(H2,31,32,33)/t22-/m0/s1

IUPAC InChI key

BALOTWIQBQLNPP-QFIPXVFZSA-N
JHR

wwPDB Information

Atom count

58 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-04-27

Last modified at

2023-04-21

Status

Released

Obsoleted

Not Assigned