Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

RDN : Summary

Code

RDN

One-letter code

X

Molecule name

(8R)-6-(9H-pyrimido[4,5-b]indol-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (8R)-6-(9H-pyrimido[4,5-b]indol-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid
OpenEye OEToolkits 2.0.7 (8~{R})-6-(9~{H}-pyrimido[4,5-b]indol-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid

Formula

C18 H18 N4 O2

Formal charge

0

Molecular weight

322.361 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C1CN(CC21CCC2)c1ncnc2[NH]c3ccccc3c12
SMILES CACTVS 3.385 OC(=O)[CH]1CN(CC12CCC2)c3ncnc4[nH]c5ccccc5c34
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)c3c([nH]2)ncnc3N4CC(C5(C4)CCC5)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)[C@H]1CN(CC12CCC2)c3ncnc4[nH]c5ccccc5c34
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)c3c([nH]2)ncnc3N4C[C@@H](C5(C4)CCC5)C(=O)O

IUPAC InChI

InChI=1S/C18H18N4O2/c23-17(24)12-8-22(9-18(12)6-3-7-18)16-14-11-4-1-2-5-13(11)21-15(14)19-10-20-16/h1-2,4-5,10,12H,3,6-9H2,(H,23,24)(H,19,20,21)/t12-/m1/s1

IUPAC InChI key

GCIZFGPLNCVZMB-GFCCVEGCSA-N
RDN

wwPDB Information

Atom count

42 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-06-22

Last modified at

2022-07-01

Status

Released

Obsoleted

Not Assigned