Chemical Components in the PDB

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7CS : Summary

Code

7CS

One-letter code

X

Molecule name

(3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-PYRROLO[2,3-B]PYRIDINE-3-CARBOXYLATE

Systematic names

ProgramVersionName
ACDLabs 10.04 (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 1H-pyrrolo[2,3-b]pyridine-3-carboxylate
OpenEye OEToolkits 1.5.0 [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-pyrrolo[5,4-b]pyridine-3-carboxylate

Formula

C16 H19 N3 O2

Formal charge

0

Molecular weight

285.341 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OC2CC1N(C)C(CC1)C2)c4c3cccnc3nc4
SMILES CACTVS 3.341 CN1[CH]2CC[CH]1CC(C2)OC(=O)c3c[nH]c4ncccc34
SMILES OpenEye OEToolkits 1.5.0 CN1C2CCC1CC(C2)OC(=O)c3c[nH]c4c3cccn4
Canonical SMILES CACTVS 3.341 CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)c3c[nH]c4ncccc34
Canonical SMILES OpenEye OEToolkits 1.5.0 CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)c3c[nH]c4c3cccn4

IUPAC InChI

InChI=1S/C16H19N3O2/c1-19-10-4-5-11(19)8-12(7-10)21-16(20)14-9-18-15-13(14)3-2-6-17-15/h2-3,6,9-12H,4-5,7-8H2,1H3,(H,17,18)/t10-,11+,12+

IUPAC InChI key

WQGFCATXRXQKNB-GDNZZTSVSA-N
7CS

wwPDB Information

Atom count

40 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-07-11

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned