Chemical Components in the PDB

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1HW : Summary

Code

1HW

One-letter code

X

Molecule name

1-{(3S,3aS)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-methoxy-3,3a,4,5-tetrahydro-2H-benzo[g]indazol-2-yl}-2-hydroxyethanone

Systematic names

ProgramVersionName
ACDLabs 12.01 1-{(3S,3aS)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-methoxy-3,3a,4,5-tetrahydro-2H-benzo[g]indazol-2-yl}-2-hydroxyethanone
OpenEye OEToolkits 1.7.6 1-[(3S,3aS)-3-[3-fluoranyl-4-(trifluoromethyloxy)phenyl]-8-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-oxidanyl-ethanone

Formula

C21 H18 F4 N2 O4

Formal charge

0

Molecular weight

438.372 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)Oc1ccc(cc1F)C4N(N=C3c2c(ccc(OC)c2)CCC34)C(=O)CO
SMILES CACTVS 3.370 COc1ccc2CC[CH]3[CH](N(N=C3c2c1)C(=O)CO)c4ccc(OC(F)(F)F)c(F)c4
SMILES OpenEye OEToolkits 1.7.6 COc1ccc2c(c1)C3=NN(C(C3CC2)c4ccc(c(c4)F)OC(F)(F)F)C(=O)CO
Canonical SMILES CACTVS 3.370 COc1ccc2CC[C@H]3[C@H](N(N=C3c2c1)C(=O)CO)c4ccc(OC(F)(F)F)c(F)c4
Canonical SMILES OpenEye OEToolkits 1.7.6 COc1ccc2c(c1)C3=NN([C@@H]([C@@H]3CC2)c4ccc(c(c4)F)OC(F)(F)F)C(=O)CO

IUPAC InChI

InChI=1S/C21H18F4N2O4/c1-30-13-5-2-11-3-6-14-19(15(11)9-13)26-27(18(29)10-28)20(14)12-4-7-17(16(22)8-12)31-21(23,24)25/h2,4-5,7-9,14,20,28H,3,6,10H2,1H3/t14-,20-/m1/s1

IUPAC InChI key

RPGVJSZQQKMKSB-JLTOFOAXSA-N
1HW

wwPDB Information

Atom count

49 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-02-08

Last modified at

2013-03-08

Status

Released

Obsoleted

Not Assigned