H0S Ligand Summary Page - RCSB PDB

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246,413Structures from the PDB archive 1,068,577Computed Structure Models (CSM)

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Data API H0S

N-(4-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Created:	2018-06-08
Last modified:	2019-03-27

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1 entries where H0S is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	28
Chiral Atom Count	0
Bond Count	30
Aromatic Bond Count	16

Toggle HydrogenToggle Labels

Chemical Component Summary
Name	N-(4-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Systematic Name (OpenEye OEToolkits)	~{N}-(4-methylphenyl)-1~{H}-pyrazolo[3,4-d]pyrimidin-4-amine
Formula	C12 H11 N5
Molecular Weight	225.249
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N(c1ncnc2nncc12)c3ccc(cc3)C
SMILES	CACTVS	3.385	Cc1ccc(Nc2ncnc3[nH]ncc23)cc1
SMILES	OpenEye OEToolkits	2.0.6	Cc1ccc(cc1)Nc2c3cn[nH]c3ncn2
Canonical SMILES	CACTVS	3.385	Cc1ccc(Nc2ncnc3[nH]ncc23)cc1
Canonical SMILES	OpenEye OEToolkits	2.0.6	Cc1ccc(cc1)Nc2c3cn[nH]c3ncn2
InChI	InChI	1.03	InChI=1S/C12H11N5/c1-8-2-4-9(5-3-8)16-11-10-6-15-17-12(10)14-7-13-11/h2-7H,1H3,(H2,13,14,15,16,17)
InChIKey	InChI	1.03	TZIUGCYEFCFJRQ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	711537

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