Chemical Components in the PDB

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3QC : Summary

Code

3QC

One-letter code

X

Molecule name

(4R)-4-(3-HYDROXYPHENYL)-N,N,7,8-TETRAMETHYL-3,4-DIHYDROISOQUINOLINE-2(1H)-CARBOXAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 (4R)-4-(3-hydroxyphenyl)-N,N,7,8-tetramethyl-3,4-dihydroisoquinoline-2(1H)-carboxamide
OpenEye OEToolkits 1.5.0 (4R)-4-(3-hydroxyphenyl)-N,N,7,8-tetramethyl-3,4-dihydro-1H-isoquinoline-2-carboxamide

Formula

C20 H24 N2 O2

Formal charge

0

Molecular weight

324.417 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N(C)C)N3Cc1c(ccc(c1C)C)C(c2cccc(O)c2)C3
SMILES CACTVS 3.341 CN(C)C(=O)N1C[CH](c2cccc(O)c2)c3ccc(C)c(C)c3C1
SMILES OpenEye OEToolkits 1.5.0 Cc1ccc2c(c1C)CN(CC2c3cccc(c3)O)C(=O)N(C)C
Canonical SMILES CACTVS 3.341 CN(C)C(=O)N1C[C@H](c2cccc(O)c2)c3ccc(C)c(C)c3C1
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1ccc2c(c1C)CN(C[C@@H]2c3cccc(c3)O)C(=O)N(C)C

IUPAC InChI

InChI=1S/C20H24N2O2/c1-13-8-9-17-18(14(13)2)11-22(20(24)21(3)4)12-19(17)15-6-5-7-16(23)10-15/h5-10,19,23H,11-12H2,1-4H3/t19-/m1/s1

IUPAC InChI key

HPVCRUIDFODATB-LJQANCHMSA-N
3QC

wwPDB Information

Atom count

48 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-01-23

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned