English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

J4M

Summary

Name:	N-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(5-methyl-1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-6-amine
Formula:	C18 H16 F2 N6
Formal charge:	0
Formula weight:	354.357 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(5-methyl-1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-6-amine
OpenEye OEToolkits	2.0.6	~{N}-[(1~{S})-1-[2,4-bis(fluoranyl)phenyl]ethyl]-3-(5-methyl-1~{H}-pyrazol-3-yl)imidazo[1,2-b]pyridazin-6-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c4(NC(c1ccc(cc1F)F)C)ccc2n(c(cn2)c3cc(C)nn3)n4
InChI	InChI	1.03	InChI=1S/C18H16F2N6/c1-10-7-15(24-23-10)16-9-21-18-6-5-17(25-26(16)18)22-11(2)13-4-3-12(19)8-14(13)20/h3-9,11H,1-2H3,(H,22,25)(H,23,24)/t11-/m0/s1
InChIKey	InChI	1.03	SMKJDFHRUWJNRS-NSHDSACASA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](Nc1ccc2ncc(n2n1)c3cc(C)[nH]n3)c4ccc(F)cc4F
SMILES	CACTVS	3.385	C[CH](Nc1ccc2ncc(n2n1)c3cc(C)[nH]n3)c4ccc(F)cc4F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1cc(n[nH]1)c2cnc3n2nc(cc3)N[C@@H](C)c4ccc(cc4F)F
SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(n[nH]1)c2cnc3n2nc(cc3)NC(C)c4ccc(cc4F)F

218500

PDB entries from 2024-04-17

PDB statistics

PDBj update info

Contact PDBj

numon