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Summary Geometry Related PDB entries

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Summary

Name:	2-amino-4-methyl-8-(1-methylethyl)-6-(1H-pyrazol-4-yl)pteridin-7(8H)-one
Formula:	C13 H15 N7 O
Formal charge:	0
Formula weight:	285.305 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-amino-4-methyl-8-(propan-2-yl)-6-(1H-pyrazol-4-yl)pteridin-7(8H)-one
OpenEye OEToolkits	1.7.0	2-azanyl-4-methyl-8-propan-2-yl-6-(1H-pyrazol-4-yl)pteridin-7-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2C(=Nc1c(nc(nc1C)N)N2C(C)C)c3cnnc3
SMILES_CANONICAL	CACTVS	3.370	CC(C)N1C(=O)C(=Nc2c(C)nc(N)nc12)c3c[nH]nc3
SMILES	CACTVS	3.370	CC(C)N1C(=O)C(=Nc2c(C)nc(N)nc12)c3c[nH]nc3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	Cc1c2c(nc(n1)N)N(C(=O)C(=N2)c3c[nH]nc3)C(C)C
SMILES	OpenEye OEToolkits	1.7.0	Cc1c2c(nc(n1)N)N(C(=O)C(=N2)c3c[nH]nc3)C(C)C
InChI	InChI	1.03	InChI=1S/C13H15N7O/c1-6(2)20-11-9(7(3)17-13(14)19-11)18-10(12(20)21)8-4-15-16-5-8/h4-6H,1-3H3,(H,15,16)(H2,14,17,19)
InChIKey	InChI	1.03	YIFGKPFEGAUADP-UHFFFAOYSA-N

222415

PDB entries from 2024-07-10

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