Chemical Components in the PDB

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TV5 : Summary

Code

TV5

One-letter code

X

Molecule name

(3~{R})-2-[(5-chloranylpyridin-2-yl)methyl]-3-(4-chlorophenyl)-4-fluoranyl-3-[(1-oxidanylcyclopropyl)methoxy]-6-(2-oxidanylpropan-2-yl)isoindol-1-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (3~{R})-2-[(5-chloranylpyridin-2-yl)methyl]-3-(4-chlorophenyl)-4-fluoranyl-3-[(1-oxidanylcyclopropyl)methoxy]-6-(2-oxidanylpropan-2-yl)isoindol-1-one

Formula

C27 H25 Cl2 F N2 O4

Formal charge

0

Molecular weight

531.403 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc3ccc(Cl)cn3)[C]2(OCC4(O)CC4)c5ccc(Cl)cc5
SMILES OpenEye OEToolkits 2.0.7 CC(C)(c1cc2c(c(c1)F)C(N(C2=O)Cc3ccc(cn3)Cl)(c4ccc(cc4)Cl)OCC5(CC5)O)O
Canonical SMILES CACTVS 3.385 CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc3ccc(Cl)cn3)[C@@]2(OCC4(O)CC4)c5ccc(Cl)cc5
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)(c1cc2c(c(c1)F)[C@@](N(C2=O)Cc3ccc(cn3)Cl)(c4ccc(cc4)Cl)OCC5(CC5)O)O

IUPAC InChI

InChI=1S/C27H25Cl2FN2O4/c1-25(2,34)17-11-21-23(22(30)12-17)27(36-15-26(35)9-10-26,16-3-5-18(28)6-4-16)32(24(21)33)14-20-8-7-19(29)13-31-20/h3-8,11-13,34-35H,9-10,14-15H2,1-2H3/t27-/m1/s1

IUPAC InChI key

LAGWUKAFTJACQB-HHHXNRCGSA-N
TV5

wwPDB Information

Atom count

61 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-01-13

Last modified at

2021-04-02

Status

Released

Obsoleted

Not Assigned