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Summary Geometry Related PDB entries

UWO

Summary

Name:	methyl (6~{R})-5-ethanoyl-7-oxidanylidene-6-[4-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-6~{H}-benzo[b][1,4]benzodiazepine-2-carboxylate
Formula:	C24 H21 F3 N2 O4
Formal charge:	0
Formula weight:	458.43 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	methyl (6~{R})-5-ethanoyl-7-oxidanylidene-6-[4-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-6~{H}-benzo[b][1,4]benzodiazepine-2-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C24H21F3N2O4/c1-13(30)29-19-11-8-15(23(32)33-2)12-18(19)28-17-4-3-5-20(31)21(17)22(29)14-6-9-16(10-7-14)24(25,26)27/h6-12,22,28H,3-5H2,1-2H3/t22-/m1/s1
InChIKey	InChI	1.06	JYNGJASZTLERPY-JOCHJYFZSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)c1ccc2N([C@H](c3ccc(cc3)C(F)(F)F)C4=C(CCCC4=O)Nc2c1)C(C)=O
SMILES	CACTVS	3.385	COC(=O)c1ccc2N([CH](c3ccc(cc3)C(F)(F)F)C4=C(CCCC4=O)Nc2c1)C(C)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=O)N1c2ccc(cc2NC3=C([C@H]1c4ccc(cc4)C(F)(F)F)C(=O)CCC3)C(=O)OC
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)N1c2ccc(cc2NC3=C(C1c4ccc(cc4)C(F)(F)F)C(=O)CCC3)C(=O)OC

227344

數據於2024-11-13公開中

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