Chemical Components in the PDB

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97O : Summary

Code

97O

One-letter code

X

Molecule name

6,7,8-trimethoxy-1-(4-methoxyphenyl)-4,5-dihydro-2~{H}-benzo[e]indazole

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 6,7,8-trimethoxy-1-(4-methoxyphenyl)-4,5-dihydro-2~{H}-benzo[e]indazole

Formula

C21 H22 N2 O4

Formal charge

0

Molecular weight

366.41 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(cc1)c2[nH]nc3CCc4c(OC)c(OC)c(OC)cc4c23
SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1)c2c-3c(n[nH]2)CCc4c3cc(c(c4OC)OC)OC
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)c2[nH]nc3CCc4c(OC)c(OC)c(OC)cc4c23
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1)c2c-3c(n[nH]2)CCc4c3cc(c(c4OC)OC)OC

IUPAC InChI

InChI=1S/C21H22N2O4/c1-24-13-7-5-12(6-8-13)19-18-15-11-17(25-2)21(27-4)20(26-3)14(15)9-10-16(18)22-23-19/h5-8,11H,9-10H2,1-4H3,(H,22,23)

IUPAC InChI key

LOJZGYGSTOWCFA-UHFFFAOYSA-N
97O

wwPDB Information

Atom count

49 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-01-26

Last modified at

2019-01-11

Status

Released

Obsoleted

Not Assigned