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Summary Geometry Related PDB entries

JX4

Summary

Name:	6-[7-methoxy-6-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-N-[(3R)-pyrrolidin-3-yl]pyridin-2-amine
Formula:	C21 H23 N7 O
Formal charge:	0
Formula weight:	389.454 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-[7-methoxy-6-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-N-[(3R)-pyrrolidin-3-yl]pyridin-2-amine
OpenEye OEToolkits	2.0.6	6-[7-methoxy-6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-~{N}-[(3~{R})-pyrrolidin-3-yl]pyridin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(c(OC)cc2ncc(n12)c3nc(ccc3)NC4CNCC4)c5cn(C)nc5
InChI	InChI	1.03	InChI=1S/C21H23N7O/c1-27-12-14(9-24-27)16-13-28-18(11-23-21(28)8-19(16)29-2)17-4-3-5-20(26-17)25-15-6-7-22-10-15/h3-5,8-9,11-13,15,22H,6-7,10H2,1-2H3,(H,25,26)/t15-/m1/s1
InChIKey	InChI	1.03	IALDYVNFZAPNJV-OAHLLOKOSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc2ncc(n2cc1c3cnn(C)c3)c4cccc(N[C@@H]5CCNC5)n4
SMILES	CACTVS	3.385	COc1cc2ncc(n2cc1c3cnn(C)c3)c4cccc(N[CH]5CCNC5)n4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cn1cc(cn1)c2cn3c(cc2OC)ncc3c4cccc(n4)N[C@@H]5CCNC5
SMILES	OpenEye OEToolkits	2.0.6	Cn1cc(cn1)c2cn3c(cc2OC)ncc3c4cccc(n4)NC5CCNC5

222624

数据于2024-07-17公开中

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