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Summary Geometry Related PDB entries

P29

Summary

Name:	4-(2-(1H-IMIDAZOL-4-YL)ETHYLAMINO)-2-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE
Formula:	C17 H15 N9
Formal charge:	0
Formula weight:	345.361 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-{[2-(1H-imidazol-5-yl)ethyl]amino}-2-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
OpenEye OEToolkits	1.5.0	4-[2-(3H-imidazol-4-yl)ethylamino]-2-phenylazanyl-pyrazolo[5,1-f][1,3,5]triazine-8-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	N#Cc4cnn1c4nc(nc1NCCc2cncn2)Nc3ccccc3
SMILES_CANONICAL	CACTVS	3.341	N#Cc1cnn2c(NCCc3[nH]cnc3)nc(Nc4ccccc4)nc12
SMILES	CACTVS	3.341	N#Cc1cnn2c(NCCc3[nH]cnc3)nc(Nc4ccccc4)nc12
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc(cc1)Nc2nc3c(cnn3c(n2)NCCc4cnc[nH]4)C#N
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)Nc2nc3c(cnn3c(n2)NCCc4cnc[nH]4)C#N
InChI	InChI	1.03	InChI=1S/C17H15N9/c18-8-12-9-22-26-15(12)24-16(23-13-4-2-1-3-5-13)25-17(26)20-7-6-14-10-19-11-21-14/h1-5,9-11H,6-7H2,(H,19,21)(H2,20,23,24,25)
InChIKey	InChI	1.03	IWUUKHQIKFHWIW-UHFFFAOYSA-N

222624

PDB entries from 2024-07-17

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