Chemical Components in the PDB

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HU0 : Summary

Code

HU0

One-letter code

X

Molecule name

4-[[(6-bromanyl-1~{H}-indazol-4-yl)amino]methyl]phenol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-[[(6-bromanyl-1~{H}-indazol-4-yl)amino]methyl]phenol

Formula

C14 H12 Br N3 O

Formal charge

0

Molecular weight

318.169 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Oc1ccc(CNc2cc(Br)cc3[nH]ncc23)cc1
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CNc2cc(cc3c2cn[nH]3)Br)O
Canonical SMILES CACTVS 3.385 Oc1ccc(CNc2cc(Br)cc3[nH]ncc23)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CNc2cc(cc3c2cn[nH]3)Br)O

IUPAC InChI

InChI=1S/C14H12BrN3O/c15-10-5-13(12-8-17-18-14(12)6-10)16-7-9-1-3-11(19)4-2-9/h1-6,8,16,19H,7H2,(H,17,18)

IUPAC InChI key

YLKYPFSLPHIKQR-UHFFFAOYSA-N
HU0

wwPDB Information

Atom count

31 (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