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Summary Geometry Related PDB entries

4RB

Summary

Name:	4-(6-{[(1R)-1-(hydroxymethyl)propyl]amino}imidazo[1,2-b]pyridazin-3-yl)benzoic acid
Formula:	C17 H18 N4 O3
Formal charge:	0
Formula weight:	326.35 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)c3ccc(c1cnc2ccc(nn12)NC(CC)CO)cc3
SMILES_CANONICAL	CACTVS	3.341	CC[C@H](CO)Nc1ccc2ncc(n2n1)c3ccc(cc3)C(O)=O
SMILES	CACTVS	3.341	CC[CH](CO)Nc1ccc2ncc(n2n1)c3ccc(cc3)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC[C@H](CO)Nc1ccc2ncc(n2n1)c3ccc(cc3)C(=O)O
SMILES	OpenEye OEToolkits	1.5.0	CCC(CO)Nc1ccc2ncc(n2n1)c3ccc(cc3)C(=O)O
InChI	InChI	1.03	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
InChIKey	InChI	1.03	KKZYGUVAFJCULH-CYBMUJFWSA-N

222415

PDB entries from 2024-07-10

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