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Summary Geometry Related PDB entries

ZJX

Summary

Name:	1-[(3P)-3-(3-chloro-2-fluorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
Formula:	C17 H18 Cl F N6
Formal charge:	0
Formula weight:	360.816 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[(3P)-3-(3-chloro-2-fluorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
OpenEye OEToolkits	2.0.7	1-[3-(3-chloranyl-2-fluoranyl-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	CC1(N)CCN(CC1)c1nc2[NH]nc(c2nc1)c1cccc(Cl)c1F
InChI	InChI	1.06	InChI=1S/C17H18ClFN6/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	1.06	QROQTLNVCIGXBV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1(N)CCN(CC1)c2cnc3c([nH]nc3c4cccc(Cl)c4F)n2
SMILES	CACTVS	3.385	CC1(N)CCN(CC1)c2cnc3c([nH]nc3c4cccc(Cl)c4F)n2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1(CCN(CC1)c2cnc3c(n[nH]c3n2)c4cccc(c4F)Cl)N
SMILES	OpenEye OEToolkits	2.0.7	CC1(CCN(CC1)c2cnc3c(n[nH]c3n2)c4cccc(c4F)Cl)N

223532

数据于2024-08-07公开中

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