Chemical Components in the PDB

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JIH : Summary

Code

JIH

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C26 H26 Cl F N3 O7 P

Formal charge

0

Molecular weight

577.926 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O[P](O)(=O)Oc1ccc(C[CH](NC(=O)Cc2ccc(F)cc2)C(=O)NCc3cccc(NC(=O)CCl)c3)cc1
SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)NC(=O)CCl)CNC(=O)C(Cc2ccc(cc2)OP(=O)(O)O)NC(=O)Cc3ccc(cc3)F
Canonical SMILES CACTVS 3.385 O[P](O)(=O)Oc1ccc(C[C@H](NC(=O)Cc2ccc(F)cc2)C(=O)NCc3cccc(NC(=O)CCl)c3)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)NC(=O)CCl)CNC(=O)[C@H](Cc2ccc(cc2)OP(=O)(O)O)NC(=O)Cc3ccc(cc3)F

IUPAC InChI

InChI=1S/C26H26ClFN3O7P/c27-15-25(33)30-21-3-1-2-19(12-21)16-29-26(34)23(31-24(32)14-18-4-8-20(28)9-5-18)13-17-6-10-22(11-7-17)38-39(35,36)37/h1-12,23H,13-16H2,(H,29,34)(H,30,33)(H,31,32)(H2,35,36,37)/t23-/m0/s1

IUPAC InChI key

WSEFGYSEXKXLRO-QHCPKHFHSA-N
JIH

wwPDB Information

Atom count

65 (39 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