Chemical Components in the PDB

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R0W : Summary

Code

R0W

One-letter code

X

Molecule name

(8S)-8-fluoro-6-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-2-oxa-6-azaspiro[3.4]octane-8-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (8S)-8-fluoro-6-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-2-oxa-6-azaspiro[3.4]octane-8-carboxylic acid
OpenEye OEToolkits 2.0.7 (5~{S})-5-fluoranyl-7-(7-fluoranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)-2-oxa-7-azaspiro[3.4]octane-5-carboxylic acid

Formula

C17 H14 F2 N4 O3

Formal charge

0

Molecular weight

360.315 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C1(F)CN(CC21COC2)c1ncnc2[NH]c3cc(F)ccc3c12
SMILES CACTVS 3.385 OC(=O)[C]1(F)CN(CC12COC2)c3ncnc4[nH]c5cc(F)ccc5c34
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CC5(COC5)C(C4)(C(=O)O)F
Canonical SMILES CACTVS 3.385 OC(=O)[C@@]1(F)CN(CC12COC2)c3ncnc4[nH]c5cc(F)ccc5c34
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1F)[nH]c3c2c(ncn3)N4C[C@@](C5(C4)COC5)(C(=O)O)F

IUPAC InChI

InChI=1S/C17H14F2N4O3/c18-9-1-2-10-11(3-9)22-13-12(10)14(21-8-20-13)23-4-16(6-26-7-16)17(19,5-23)15(24)25/h1-3,8H,4-7H2,(H,24,25)(H,20,21,22)/t17-/m0/s1

IUPAC InChI key

SKYVYAVECIKOMJ-KRWDZBQOSA-N
R0W

wwPDB Information

Atom count

40 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-06-14

Last modified at

2022-07-01

Status

Released

Obsoleted

Not Assigned