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Summary Geometry Related PDB entries

Y4Z

Summary

Name:	10-{[3-(trifluoromethoxy)phenyl]methyl}-3,4,5,10-tetrahydroazepino[3,4-b]indole-2(1H)-carboxamide
Formula:	C21 H20 F3 N3 O2
Formal charge:	0
Formula weight:	403.398 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	10-{[3-(trifluoromethoxy)phenyl]methyl}-3,4,5,10-tetrahydroazepino[3,4-b]indole-2(1H)-carboxamide
OpenEye OEToolkits	2.0.7	10-[[3-(trifluoromethyloxy)phenyl]methyl]-1,3,4,5-tetrahydroazepino[3,4-b]indole-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)Oc1cccc(c1)Cn1c2ccccc2c2CCCN(Cc12)C(N)=O
InChI	InChI	1.06	InChI=1S/C21H20F3N3O2/c22-21(23,24)29-15-6-3-5-14(11-15)12-27-18-9-2-1-7-16(18)17-8-4-10-26(20(25)28)13-19(17)27/h1-3,5-7,9,11H,4,8,10,12-13H2,(H2,25,28)
InChIKey	InChI	1.06	CYKHJFXCGBYAND-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=O)N1CCCc2c(C1)n(Cc3cccc(OC(F)(F)F)c3)c4ccccc24
SMILES	CACTVS	3.385	NC(=O)N1CCCc2c(C1)n(Cc3cccc(OC(F)(F)F)c3)c4ccccc24
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c3c(n2Cc4cccc(c4)OC(F)(F)F)CN(CCC3)C(=O)N
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c3c(n2Cc4cccc(c4)OC(F)(F)F)CN(CCC3)C(=O)N

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