Chemical Components in the PDB

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9XH : Summary

Code

9XH

One-letter code

X

Molecule name

(2~{S})-2-azanyl-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-(1,3-dihydroisoindol-2-yl)butane-1,4-dione

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{S})-2-azanyl-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-(1,3-dihydroisoindol-2-yl)butane-1,4-dione

Formula

C29 H30 F2 N4 O2

Formal charge

0

Molecular weight

504.571 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[CH](CC(=O)N1CCN(CC1)C(c2ccc(F)cc2)c3ccc(F)cc3)C(=O)N4Cc5ccccc5C4
SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)CN(C2)C(=O)C(CC(=O)N3CCN(CC3)C(c4ccc(cc4)F)c5ccc(cc5)F)N
Canonical SMILES CACTVS 3.385 N[C@@H](CC(=O)N1CCN(CC1)C(c2ccc(F)cc2)c3ccc(F)cc3)C(=O)N4Cc5ccccc5C4
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)CN(C2)C(=O)[C@H](CC(=O)N3CCN(CC3)C(c4ccc(cc4)F)c5ccc(cc5)F)N

IUPAC InChI

InChI=1S/C29H30F2N4O2/c30-24-9-5-20(6-10-24)28(21-7-11-25(31)12-8-21)34-15-13-33(14-16-34)27(36)17-26(32)29(37)35-18-22-3-1-2-4-23(22)19-35/h1-12,26,28H,13-19,32H2/t26-/m0/s1

IUPAC InChI key

ZKIQFLSGMMYCGS-SANMLTNESA-N
9XH

wwPDB Information

Atom count

67 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-26

Last modified at

2018-02-02

Status

Released

Obsoleted

Not Assigned