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Summary Geometry Related PDB entries

F29

Summary

Name:	1-ALLYL-5-(2-PHENYLPYRAZOLO[1,5-A]PYRIDIN-3-YL)-1H-PYRAZOLO[3,4-C]PYRIDAZIN-3-AMINE
Synonyms:	FR296110
Formula:	C21 H17 N7
Formal charge:	0
Formula weight:	367.407 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	5-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-1-prop-2-en-1-yl-1H-pyrazolo[3,4-c]pyridazin-3-amine
OpenEye OEToolkits	1.5.0	5-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-1-prop-2-enyl-pyrazolo[5,4-c]pyridazin-3-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n1nc5c(cc1c3c4ccccn4nc3c2ccccc2)c(nn5C\C=C)N
SMILES_CANONICAL	CACTVS	3.341	Nc1nn(CC=C)c2nnc(cc12)c3c4ccccn4nc3c5ccccc5
SMILES	CACTVS	3.341	Nc1nn(CC=C)c2nnc(cc12)c3c4ccccn4nc3c5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C=CCn1c2c(cc(nn2)c3c4ccccn4nc3c5ccccc5)c(n1)N
SMILES	OpenEye OEToolkits	1.5.0	C=CCn1c2c(cc(nn2)c3c4ccccn4nc3c5ccccc5)c(n1)N
InChI	InChI	1.03	InChI=1S/C21H17N7/c1-2-11-28-21-15(20(22)26-28)13-16(23-24-21)18-17-10-6-7-12-27(17)25-19(18)14-8-4-3-5-9-14/h2-10,12-13H,1,11H2,(H2,22,26)
InChIKey	InChI	1.03	WHPQRPGHYADIAQ-UHFFFAOYSA-N

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