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Summary Geometry Related PDB entries

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Summary

Name:	1-{3-[(2-chlorophenyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl}-4-methylpiperidin-4-amine
Formula:	C17 H19 Cl N6 S
Formal charge:	0
Formula weight:	374.891 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-{3-[(2-chlorophenyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl}-4-methylpiperidin-4-amine
OpenEye OEToolkits	2.0.7	1-[3-(2-chlorophenyl)sulfanyl-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(Sc3ccccc3Cl)c2nc1
InChI	InChI	1.06	InChI=1S/C17H19ClN6S/c1-17(19)6-8-24(9-7-17)13-10-20-14-15(21-13)22-23-16(14)25-12-5-3-2-4-11(12)18/h2-5,10H,6-9,19H2,1H3,(H,21,22,23)
InChIKey	InChI	1.06	UVMSWNKXHCSARG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1(N)CCN(CC1)c2cnc3c([nH]nc3Sc4ccccc4Cl)n2
SMILES	CACTVS	3.385	CC1(N)CCN(CC1)c2cnc3c([nH]nc3Sc4ccccc4Cl)n2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1(CCN(CC1)c2cnc3c(n2)[nH]nc3Sc4ccccc4Cl)N
SMILES	OpenEye OEToolkits	2.0.7	CC1(CCN(CC1)c2cnc3c(n2)[nH]nc3Sc4ccccc4Cl)N

223532

数据于2024-08-07公开中

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