Chemical Components in the PDB

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QYO : Summary

Code

QYO

One-letter code

X

Molecule name

(1S,3R)-3-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclopentan-1-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S,3R)-3-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclopentan-1-ol
OpenEye OEToolkits 2.0.7 (1~{S},3~{R})-3-[(7-fluoranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)amino]cyclopentan-1-ol

Formula

C15 H15 F N4 O

Formal charge

0

Molecular weight

286.304 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC1CCC(C1)Nc1ncnc2[NH]c3cc(F)ccc3c12
SMILES CACTVS 3.385 O[CH]1CC[CH](C1)Nc2ncnc3[nH]c4cc(F)ccc4c23
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1F)[nH]c3c2c(ncn3)NC4CCC(C4)O
Canonical SMILES CACTVS 3.385 O[C@H]1CC[C@H](C1)Nc2ncnc3[nH]c4cc(F)ccc4c23
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1F)[nH]c3c2c(ncn3)N[C@@H]4CC[C@@H](C4)O

IUPAC InChI

InChI=1S/C15H15FN4O/c16-8-1-4-11-12(5-8)20-15-13(11)14(17-7-18-15)19-9-2-3-10(21)6-9/h1,4-5,7,9-10,21H,2-3,6H2,(H2,17,18,19,20)/t9-,10+/m1/s1

IUPAC InChI key

JNVGUGBOYHSUKL-ZJUUUORDSA-N
QYO

wwPDB Information

Atom count

36 (21 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