Chemical Components in the PDB

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HU9 : Summary

Code

HU9

One-letter code

X

Molecule name

(1~{R},2~{S})-2-[[(5-bromanyl-1~{H}-indazol-4-yl)amino]methyl]cyclohexan-1-ol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (1~{R},2~{S})-2-[[(5-bromanyl-1~{H}-indazol-4-yl)amino]methyl]cyclohexan-1-ol

Formula

C14 H18 Br N3 O

Formal charge

0

Molecular weight

324.216 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O[CH]1CCCC[CH]1CNc2c(Br)ccc3[nH]ncc23
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(c2c1[nH]nc2)NCC3CCCCC3O)Br
Canonical SMILES CACTVS 3.385 O[C@@H]1CCCC[C@H]1CNc2c(Br)ccc3[nH]ncc23
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(c2c1[nH]nc2)NC[C@@H]3CCCC[C@H]3O)Br

IUPAC InChI

InChI=1S/C14H18BrN3O/c15-11-5-6-12-10(8-17-18-12)14(11)16-7-9-3-1-2-4-13(9)19/h5-6,8-9,13,16,19H,1-4,7H2,(H,17,18)/t9-,13+/m0/s1

IUPAC InChI key

UQMKMSCULIEFQV-TVQRCGJNSA-N
HU9

wwPDB Information

Atom count

37 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-02-01

Last modified at

2021-07-16

Status

Released

Obsoleted

Not Assigned