A1ECF

Tolvaptan

Created:	2024-09-26
Last modified:	2025-12-10

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1 entries where A1ECF is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	57
Chiral Atom Count	1
Bond Count	60
Aromatic Bond Count	18

2D diagram of A1ECF

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Chemical Component Summary
Name	Tolvaptan
Synonyms	N-[4-[[(5S)-7-chloranyl-5-oxidanyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]carbonyl]-3-methyl-phenyl]-2-methyl-benzamide
Systematic Name (OpenEye OEToolkits)	~{N}-[4-[[(5~{S})-7-chloranyl-5-oxidanyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]carbonyl]-3-methyl-phenyl]-2-methyl-benzamide
Formula	C₂₆ H₂₅ Cl N₂ O₃
Molecular Weight	448.941
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Cc1ccccc1C(=O)Nc2ccc(c(C)c2)C(=O)N3CCC[CH](O)c4cc(Cl)ccc34
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccccc1C(=O)Nc2ccc(c(c2)C)C(=O)N3CCCC(c4c3ccc(c4)Cl)O
Canonical SMILES	CACTVS	3.385	Cc1ccccc1C(=O)Nc2ccc(c(C)c2)C(=O)N3CCC[C@H](O)c4cc(Cl)ccc34
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1ccccc1C(=O)Nc2ccc(c(c2)C)C(=O)N3CCC[C@@H](c4c3ccc(c4)Cl)O
InChI	InChI	1.06	InChI=1S/C26H25ClN2O3/c1-16-6-3-4-7-20(16)25(31)28-19-10-11-21(17(2)14-19)26(32)29-13-5-8-24(30)22-15-18(27)9-12-23(22)29/h3-4,6-7,9-12,14-15,24,30H,5,8,13H2,1-2H3,(H,28,31)/t24-/m0/s1
InChIKey	InChI	1.06	GYHCTFXIZSNGJT-DEOSSOPVSA-N

Related Resource References

Resource Name	Reference
PubChem	10789661
ChEBI	CHEBI:231424

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