Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

TQT : Summary

Code

TQT

One-letter code

X

Molecule name

6-(OCTAHYDRO-1H-INDOL-1-YLMETHYL)DECAHYDROQUINAZOLINE-2,4-DIAMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R,4R,4aR,6S,8aS)-6-[(3aR,7aS)-octahydro-1H-indol-1-ylmethyl]decahydroquinazoline-2,4-diamine
OpenEye OEToolkits 1.5.0 (6S)-6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazoline-2,4-diamine

Formula

C17 H33 N5

Formal charge

0

Molecular weight

307.477 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 NC2NC1CCC(CC1C(N)N2)CN4C3CCCCC3CC4
SMILES CACTVS 3.341 N[CH]1N[CH](N)[CH]2C[CH](CC[CH]2N1)CN3CC[CH]4CCCC[CH]34
SMILES OpenEye OEToolkits 1.5.0 C1CCC2C(C1)CCN2CC3CCC4C(C3)C(NC(N4)N)N
Canonical SMILES CACTVS 3.341 N[C@H]1N[C@@H](N)[C@@H]2C[C@H](CC[C@@H]2N1)CN3CC[C@H]4CCCC[C@H]34
Canonical SMILES OpenEye OEToolkits 1.5.0 C1CCC2C(C1)CCN2C[C@H]3CCC4C(C3)C(NC(N4)N)N

IUPAC InChI

InChI=1S/C17H33N5/c18-16-13-9-11(5-6-14(13)20-17(19)21-16)10-22-8-7-12-3-1-2-4-15(12)22/h11-17,20-21H,1-10,18-19H2/t11-,12+,13+,14-,15-,16+,17+/m0/s1

IUPAC InChI key

HDQIGGQUKAQTGU-SZTTVXCBSA-N
TQT

wwPDB Information

Atom count

55 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-01-20

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned