Chemical Components in the PDB

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OR9 : Summary

Code

OR9

One-letter code

X

Molecule name

(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol

Systematic names

ProgramVersionName
ACDLabs 12.01 (6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol
OpenEye OEToolkits 2.0.7 (6~{a}~{R})-6-methyl-5,6,6~{a},7-tetrahydro-4~{H}-dibenzo[de,g]quinoline-10,11-diol

Formula

C17 H17 N O2

Formal charge

0

Molecular weight

267.322 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C12Cc4ccc(c(c4c3c1c(CCN2C)ccc3)O)O
SMILES CACTVS 3.385 CN1CCc2cccc3c2[CH]1Cc4ccc(O)c(O)c34
SMILES OpenEye OEToolkits 2.0.7 CN1CCc2cccc-3c2C1Cc4c3c(c(cc4)O)O
Canonical SMILES CACTVS 3.385 CN1CCc2cccc3c2[C@H]1Cc4ccc(O)c(O)c34
Canonical SMILES OpenEye OEToolkits 2.0.7 CN1CCc2cccc-3c2[C@H]1Cc4c3c(c(cc4)O)O

IUPAC InChI

InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1

IUPAC InChI key

VMWNQDUVQKEIOC-CYBMUJFWSA-N
OR9

wwPDB Information

Atom count

37 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-08-24

Last modified at

2021-02-19

Status

Released

Obsoleted

Not Assigned