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Summary Geometry Related PDB entries

P45

Summary

Name:	2-(4-CHLOROBENZYLAMINO)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE
Formula:	C19 H14 Cl N7
Formal charge:	0
Formula weight:	375.814 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	2-[(4-chlorobenzyl)amino]-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
OpenEye OEToolkits	1.5.0	2-[(4-chlorophenyl)methylamino]-4-phenylazanyl-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1ccc(cc1)CNc3nc2c(C#N)cnn2c(n3)Nc4ccccc4
SMILES_CANONICAL	CACTVS	3.341	Clc1ccc(CNc2nc(Nc3ccccc3)n4ncc(C#N)c4n2)cc1
SMILES	CACTVS	3.341	Clc1ccc(CNc2nc(Nc3ccccc3)n4ncc(C#N)c4n2)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc(cc1)Nc2nc(nc3n2ncc3C#N)NCc4ccc(cc4)Cl
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)Nc2nc(nc3n2ncc3C#N)NCc4ccc(cc4)Cl
InChI	InChI	1.03	InChI=1S/C19H14ClN7/c20-15-8-6-13(7-9-15)11-22-18-25-17-14(10-21)12-23-27(17)19(26-18)24-16-4-2-1-3-5-16/h1-9,12H,11H2,(H2,22,24,25,26)
InChIKey	InChI	1.03	QCVULERVJOYHCP-UHFFFAOYSA-N

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PDB entries from 2024-07-17

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