Chemical Components in the PDB

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TVH : Summary

Code

TVH

One-letter code

X

Molecule name

(3~{R})-4-chloranyl-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (3~{R})-4-chloranyl-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one

Formula

C26 H22 Cl2 N2 O5

Formal charge

0

Molecular weight

513.369 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OCC1(CC1)CO[C]2(N(Cc3ccc(cc3)[N+]([O-])=O)C(=O)c4cccc(Cl)c24)c5ccc(Cl)cc5
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(c(c1)Cl)C(N(C2=O)Cc3ccc(cc3)[N+](=O)[O-])(c4ccc(cc4)Cl)OCC5(CC5)CO
Canonical SMILES CACTVS 3.385 OCC1(CC1)CO[C@]2(N(Cc3ccc(cc3)[N+]([O-])=O)C(=O)c4cccc(Cl)c24)c5ccc(Cl)cc5
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(c(c1)Cl)[C@@](N(C2=O)Cc3ccc(cc3)[N+](=O)[O-])(c4ccc(cc4)Cl)OCC5(CC5)CO

IUPAC InChI

InChI=1S/C26H22Cl2N2O5/c27-19-8-6-18(7-9-19)26(35-16-25(15-31)12-13-25)23-21(2-1-3-22(23)28)24(32)29(26)14-17-4-10-20(11-5-17)30(33)34/h1-11,31H,12-16H2/t26-/m1/s1

IUPAC InChI key

DWRQUFAXBKEFJN-AREMUKBSSA-N
TVH

wwPDB Information

Atom count

57 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-01-14

Last modified at

2021-04-02

Status

Released

Obsoleted

Not Assigned