Chemical Components in the PDB

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TX6 : Summary

Code

TX6

One-letter code

X

Molecule name

(6aS,7S,10aS)-8-hydroxy-4-methoxy-2,7,10a-trimethyl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 (6aS,7S,10aS)-8-hydroxy-4-methoxy-2,7,10a-trimethyl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile
OpenEye OEToolkits 1.9.2 (6aS,7S,10aS)-4-methoxy-2,7,10a-trimethyl-8-oxidanyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile

Formula

C17 H21 N3 O2

Formal charge

0

Molecular weight

299.368 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#CC1=C(C(C3C(C1)(C)c2nc(C)nc(c2CC3)OC)C)O
SMILES CACTVS 3.385 COc1nc(C)nc2c1CC[CH]3[CH](C)C(=C(C[C]23C)C#N)O
SMILES OpenEye OEToolkits 1.9.2 Cc1nc2c(c(n1)OC)CCC3C2(CC(=C(C3C)O)C#N)C
Canonical SMILES CACTVS 3.385 COc1nc(C)nc2c1CC[C@H]3[C@H](C)C(=C(C[C@]23C)C#N)O
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1nc2c(c(n1)OC)CC[C@@H]3[C@@]2(CC(=C([C@H]3C)O)C#N)C

IUPAC InChI

InChI=1S/C17H21N3O2/c1-9-13-6-5-12-15(19-10(2)20-16(12)22-4)17(13,3)7-11(8-18)14(9)21/h9,13,21H,5-7H2,1-4H3/t9-,13-,17-/m0/s1

IUPAC InChI key

LBBXSDQROZEAQX-YHYSRRTLSA-N
TX6

wwPDB Information

Atom count

43 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-08-20

Last modified at

2016-08-05

Status

Released

Obsoleted

Not Assigned