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Summary Geometry Related PDB entries

YDF

Summary

Name:	4-(2-fluoranylethyl)-1,6-dimethyl-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3~{H}-1,4-benzodiazepine-2,5-dione
Formula:	C20 H21 F N2 O5
Formal charge:	0
Formula weight:	388.39 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	4-(2-fluoranylethyl)-1,6-dimethyl-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3~{H}-1,4-benzodiazepine-2,5-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H21FN2O5/c1-11-12(19(27)18-14(24)4-3-5-15(18)25)6-7-13-17(11)20(28)23(9-8-21)10-16(26)22(13)2/h6-7,24H,3-5,8-10H2,1-2H3
InChIKey	InChI	1.06	VBRGYJMIQKGTST-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C(=O)CN(CCF)C(=O)c2c(C)c(ccc12)C(=O)C3=C(O)CCCC3=O
SMILES	CACTVS	3.385	CN1C(=O)CN(CCF)C(=O)c2c(C)c(ccc12)C(=O)C3=C(O)CCCC3=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(ccc2c1C(=O)N(CC(=O)N2C)CCF)C(=O)C3=C(CCCC3=O)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(ccc2c1C(=O)N(CC(=O)N2C)CCF)C(=O)C3=C(CCCC3=O)O

250835

PDB entries from 2026-03-18

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