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Summary Geometry Related PDB entries

FZ8

Summary

Name:	4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-1H-pyrazolo[3,4-d]pyrimidine
Formula:	C17 H17 N7
Formal charge:	0
Formula weight:	319.364 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-1H-pyrazolo[3,4-d]pyrimidine
OpenEye OEToolkits	1.7.6	4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-1H-pyrazolo[3,4-d]pyrimidine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1c(c2c(nc1)nnc2)N5CCC(c4nc3ccccc3n4)CC5
InChI	InChI	1.03	InChI=1S/C17H17N7/c1-2-4-14-13(3-1)21-15(22-14)11-5-7-24(8-6-11)17-12-9-20-23-16(12)18-10-19-17/h1-4,9-11H,5-8H2,(H,21,22)(H,18,19,20,23)
InChIKey	InChI	1.03	SAOVCWDCHHZCCL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	C1CN(CCC1c2[nH]c3ccccc3n2)c4ncnc5[nH]ncc45
SMILES	CACTVS	3.385	C1CN(CCC1c2[nH]c3ccccc3n2)c4ncnc5[nH]ncc45
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)[nH]c(n2)C3CCN(CC3)c4c5cn[nH]c5ncn4
SMILES	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)[nH]c(n2)C3CCN(CC3)c4c5cn[nH]c5ncn4

227344

數據於2024-11-13公開中

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