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Summary Geometry Related PDB entries

A1EDS

Summary

Name:	(12~{R})-7-[(4-chlorophenyl)methyl]-12-(ethoxymethyl)-11-[(3-fluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),5-dien-8-one
Formula:	C26 H28 Cl F N4 O2
Formal charge:	0
Formula weight:	482.978 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(12~{R})-7-[(4-chlorophenyl)methyl]-12-(ethoxymethyl)-11-[(3-fluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),5-dien-8-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C26H28ClFN4O2/c1-2-34-17-22-13-24-23(16-30(22)14-19-4-3-5-21(28)12-19)25(33)32(26-29-10-11-31(24)26)15-18-6-8-20(27)9-7-18/h3-9,12,22H,2,10-11,13-17H2,1H3/t22-/m1/s1
InChIKey	InChI	1.06	VCPJLNSMEZPNKY-JOCHJYFZSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOC[C@H]1CC2=C(CN1Cc3cccc(F)c3)C(=O)N(Cc4ccc(Cl)cc4)C5=NCCN25
SMILES	CACTVS	3.385	CCOC[CH]1CC2=C(CN1Cc3cccc(F)c3)C(=O)N(Cc4ccc(Cl)cc4)C5=NCCN25
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCOC[C@H]1CC2=C(CN1Cc3cccc(c3)F)C(=O)N(C4=NCCN24)Cc5ccc(cc5)Cl
SMILES	OpenEye OEToolkits	2.0.7	CCOCC1CC2=C(CN1Cc3cccc(c3)F)C(=O)N(C4=NCCN24)Cc5ccc(cc5)Cl

250835

PDB entries from 2026-03-18

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