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9R9 : Summary

Code

9R9

One-letter code

X

Molecule name

1-(6-chloro-1H-indazol-4-yl)cyclohexan-1-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(6-chloro-1H-indazol-4-yl)cyclohexan-1-ol
OpenEye OEToolkits 2.0.6 1-(6-chloranyl-1~{H}-indazol-4-yl)cyclohexan-1-ol

Formula

C13 H15 Cl N2 O

Formal charge

0

Molecular weight

250.724 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1C(CCCC1)(c3c2cnnc2cc(Cl)c3)O
SMILES CACTVS 3.385 OC1(CCCCC1)c2cc(Cl)cc3[nH]ncc23
SMILES OpenEye OEToolkits 2.0.6 c1c(cc2c(c1C3(CCCCC3)O)cn[nH]2)Cl
Canonical SMILES CACTVS 3.385 OC1(CCCCC1)c2cc(Cl)cc3[nH]ncc23
Canonical SMILES OpenEye OEToolkits 2.0.6 c1c(cc2c(c1C3(CCCCC3)O)cn[nH]2)Cl

IUPAC InChI

InChI=1S/C13H15ClN2O/c14-9-6-11(10-8-15-16-12(10)7-9)13(17)4-2-1-3-5-13/h6-8,17H,1-5H2,(H,15,16)

IUPAC InChI key

BMCNEGXEBQNZAQ-UHFFFAOYSA-N
9R9

wwPDB Information

Atom count

32 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-06-27

Last modified at

2018-07-13

Status

Released

Obsoleted

Not Assigned