Chemical Components in the PDB

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4RB : Summary

Code

4RB

One-letter code

X

Molecule name

4-(6-{[(1R)-1-(hydroxymethyl)propyl]amino}imidazo[1,2-b]pyridazin-3-yl)benzoic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 4-(6-{[(1R)-1-(hydroxymethyl)propyl]amino}imidazo[1,2-b]pyridazin-3-yl)benzoic acid
OpenEye OEToolkits 1.5.0 4-[6-[[(2R)-1-hydroxybutan-2-yl]amino]imidazo[2,3-f]pyridazin-3-yl]benzoic acid

Formula

C17 H18 N4 O3

Formal charge

0

Molecular weight

326.35 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)c3ccc(c1cnc2ccc(nn12)NC(CC)CO)cc3
SMILES CACTVS 3.341 CC[CH](CO)Nc1ccc2ncc(n2n1)c3ccc(cc3)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CCC(CO)Nc1ccc2ncc(n2n1)c3ccc(cc3)C(=O)O
Canonical SMILES CACTVS 3.341 CC[C@H](CO)Nc1ccc2ncc(n2n1)c3ccc(cc3)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC[C@H](CO)Nc1ccc2ncc(n2n1)c3ccc(cc3)C(=O)O

IUPAC InChI

InChI=1S/C17H18N4O3/c1-2-13(10-22)19-15-7-8-16-18-9-14(21(16)20-15)11-3-5-12(6-4-11)17(23)24/h3-9,13,22H,2,10H2,1H3,(H,19,20)(H,23,24)/t13-/m1/s1

IUPAC InChI key

KKZYGUVAFJCULH-CYBMUJFWSA-N
4RB

wwPDB Information

Atom count

42 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-12-26

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned