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Summary Geometry Related PDB entries

08J

Summary

Name:	8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine
Synonyms:	Midazolam
Formula:	C18 H13 Cl F N3
Formal charge:	0
Formula weight:	325.767 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine
OpenEye OEToolkits	1.7.2	8-chloranyl-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc4ccccc4C2=NCc1cnc(n1c3c2cc(Cl)cc3)C
InChI	InChI	1.03	InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3
InChIKey	InChI	1.03	DDLIGBOFAVUZHB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	Cc1ncc2CN=C(c3ccccc3F)c4cc(Cl)ccc4n12
SMILES	CACTVS	3.370	Cc1ncc2CN=C(c3ccccc3F)c4cc(Cl)ccc4n12
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	Cc1ncc2n1-c3ccc(cc3C(=NC2)c4ccccc4F)Cl
SMILES	OpenEye OEToolkits	1.7.2	Cc1ncc2n1-c3ccc(cc3C(=NC2)c4ccccc4F)Cl

218500

數據於2024-04-17公開中

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