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Summary Geometry Related PDB entries

33Y

Summary

Name:	1-methylethyl 3-[(3,4-difluorophenyl)carbonyl]-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
Formula:	C25 H24 F2 N2 O3
Formal charge:	0
Formula weight:	438.466 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	1-methylethyl 3-[(3,4-difluorophenyl)carbonyl]-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
OpenEye OEToolkits	1.5.0	propan-2-yl 3-(3,4-difluorophenyl)carbonyl-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc1ccc(cc1F)C(=O)N4C=C(c3c(c2ccccc2n3)C(C4)(C)C)C(=O)OC(C)C
SMILES_CANONICAL	CACTVS	3.341	CC(C)OC(=O)C1=CN(CC(C)(C)c2c1[nH]c3ccccc23)C(=O)c4ccc(F)c(F)c4
SMILES	CACTVS	3.341	CC(C)OC(=O)C1=CN(CC(C)(C)c2c1[nH]c3ccccc23)C(=O)c4ccc(F)c(F)c4
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC(C)OC(=O)C1=CN(CC(c2c1[nH]c3c2cccc3)(C)C)C(=O)c4ccc(c(c4)F)F
SMILES	OpenEye OEToolkits	1.5.0	CC(C)OC(=O)C1=CN(CC(c2c1[nH]c3c2cccc3)(C)C)C(=O)c4ccc(c(c4)F)F
InChI	InChI	1.03	InChI=1S/C25H24F2N2O3/c1-14(2)32-24(31)17-12-29(23(30)15-9-10-18(26)19(27)11-15)13-25(3,4)21-16-7-5-6-8-20(16)28-22(17)21/h5-12,14,28H,13H2,1-4H3
InChIKey	InChI	1.03	INASOKQDNHHMRE-UHFFFAOYSA-N

218853

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