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Summary Geometry Related PDB entries

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Summary

Name:	8-chloro-1,4-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine
Formula:	C17 H14 Cl N5
Formal charge:	0
Formula weight:	323.78 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	8-chloro-1,4-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine
OpenEye OEToolkits	1.7.2	8-chloranyl-1,4-dimethyl-6-phenyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc3ccc2n1c(nnc1C)N(N=C(c2c3)c4ccccc4)C
InChI	InChI	1.03	InChI=1S/C17H14ClN5/c1-11-19-20-17-22(2)21-16(12-6-4-3-5-7-12)14-10-13(18)8-9-15(14)23(11)17/h3-10H,1-2H3
InChIKey	InChI	1.03	UYIVCPRWMLOCSB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CN1N=C(c2ccccc2)c3cc(Cl)ccc3n4c(C)nnc14
SMILES	CACTVS	3.370	CN1N=C(c2ccccc2)c3cc(Cl)ccc3n4c(C)nnc14
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	Cc1nnc2n1-c3ccc(cc3C(=NN2C)c4ccccc4)Cl
SMILES	OpenEye OEToolkits	1.7.2	Cc1nnc2n1-c3ccc(cc3C(=NN2C)c4ccccc4)Cl

221716

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