Chemical Components in the PDB

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RD6 : Summary

Code

RD6

One-letter code

X

Molecule name

(8S)-6-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (8S)-6-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid
OpenEye OEToolkits 2.0.7 (8~{S})-6-(7-bromanyl-9~{H}-pyrimido[4,5-b]indol-4-yl)-8-fluoranyl-6-azaspiro[3.4]octane-8-carboxylic acid

Formula

C18 H16 Br F N4 O2

Formal charge

0

Molecular weight

419.248 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C1(F)CN(CC21CCC2)c1ncnc2[NH]c3cc(Br)ccc3c12
SMILES CACTVS 3.385 OC(=O)[C]1(F)CN(CC12CCC2)c3ncnc4[nH]c5cc(Br)ccc5c34
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1Br)[nH]c3c2c(ncn3)N4CC5(CCC5)C(C4)(C(=O)O)F
Canonical SMILES CACTVS 3.385 OC(=O)[C@@]1(F)CN(CC12CCC2)c3ncnc4[nH]c5cc(Br)ccc5c34
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1Br)[nH]c3c2c(ncn3)N4C[C@@](C5(C4)CCC5)(C(=O)O)F

IUPAC InChI

InChI=1S/C18H16BrFN4O2/c19-10-2-3-11-12(6-10)23-14-13(11)15(22-9-21-14)24-7-17(4-1-5-17)18(20,8-24)16(25)26/h2-3,6,9H,1,4-5,7-8H2,(H,25,26)(H,21,22,23)/t18-/m0/s1

IUPAC InChI key

RIJVOOFUJLZCSA-SFHVURJKSA-N
RD6

wwPDB Information

Atom count

42 (26 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