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Summary Geometry Related PDB entries

U9Y

Summary

Name:	1-[3-(2,3-dichlorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
Formula:	C17 H18 Cl2 N6
Formal charge:	0
Formula weight:	377.271 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[3-(2,3-dichlorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
OpenEye OEToolkits	2.0.7	1-[3-[2,3-bis(chloranyl)phenyl]-1~{H}-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-piperidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c12nnc(c1ncc(n2)N3CCC(CC3)(C)N)c4cccc(c4Cl)Cl
InChI	InChI	1.03	InChI=1S/C17H18Cl2N6/c1-17(20)5-7-25(8-6-17)12-9-21-15-14(23-24-16(15)22-12)10-3-2-4-11(18)13(10)19/h2-4,9H,5-8,20H2,1H3,(H,22,23,24)
InChIKey	InChI	1.03	AMADCPJVPLUGQO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1(N)CCN(CC1)c2cnc3c([nH]nc3c4cccc(Cl)c4Cl)n2
SMILES	CACTVS	3.385	CC1(N)CCN(CC1)c2cnc3c([nH]nc3c4cccc(Cl)c4Cl)n2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1(CCN(CC1)c2cnc3c(n[nH]c3n2)c4cccc(c4Cl)Cl)N
SMILES	OpenEye OEToolkits	2.0.7	CC1(CCN(CC1)c2cnc3c(n[nH]c3n2)c4cccc(c4Cl)Cl)N

223532

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