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Summary Geometry Related PDB entries

3X0

Summary

Name:	(4R)-6-(4-chlorophenyl)-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
Formula:	C18 H17 Cl N4
Formal charge:	0
Formula weight:	324.807 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4R)-6-(4-chlorophenyl)-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
OpenEye OEToolkits	1.9.2	(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc4ccc(N3c1c(cccc1)n2c(nnc2C(C3)C)C)cc4
InChI	InChI	1.03	InChI=1S/C18H17ClN4/c1-12-11-22(15-9-7-14(19)8-10-15)16-5-3-4-6-17(16)23-13(2)20-21-18(12)23/h3-10,12H,11H2,1-2H3/t12-/m1/s1
InChIKey	InChI	1.03	DGXRMQACSNETBM-GFCCVEGCSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1CN(c2ccc(Cl)cc2)c3ccccc3n4c(C)nnc14
SMILES	CACTVS	3.385	C[CH]1CN(c2ccc(Cl)cc2)c3ccccc3n4c(C)nnc14
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1nnc2n1-c3ccccc3N(C[C@H]2C)c4ccc(cc4)Cl
SMILES	OpenEye OEToolkits	1.9.2	Cc1nnc2n1-c3ccccc3N(CC2C)c4ccc(cc4)Cl

222624

数据于2024-07-17公开中

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