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Summary Geometry Related PDB entries

29M

Summary

Name:	N-[2-{[benzyl(methyl)amino]methyl}-3-(4-fluoro-2-methoxyphenyl)-5-(propan-2-yl)-1H-indol-7-yl]methanesulfonamide
Formula:	C28 H32 F N3 O3 S
Formal charge:	0
Formula weight:	509.635 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[2-{[benzyl(methyl)amino]methyl}-3-(4-fluoro-2-methoxyphenyl)-5-(propan-2-yl)-1H-indol-7-yl]methanesulfonamide
OpenEye OEToolkits	1.7.6	N-[3-(4-fluoranyl-2-methoxy-phenyl)-2-[[methyl-(phenylmethyl)amino]methyl]-5-propan-2-yl-1H-indol-7-yl]methanesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(Nc1cc(cc2c1nc(c2c3ccc(F)cc3OC)CN(Cc4ccccc4)C)C(C)C)C
InChI	InChI	1.03	InChI=1S/C28H32FN3O3S/c1-18(2)20-13-23-27(22-12-11-21(29)15-26(22)35-4)25(17-32(3)16-19-9-7-6-8-10-19)30-28(23)24(14-20)31-36(5,33)34/h6-15,18,30-31H,16-17H2,1-5H3
InChIKey	InChI	1.03	MFAGIEMFDDDLMT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(F)ccc1c2c(CN(C)Cc3ccccc3)[nH]c4c(N[S](C)(=O)=O)cc(cc24)C(C)C
SMILES	CACTVS	3.385	COc1cc(F)ccc1c2c(CN(C)Cc3ccccc3)[nH]c4c(N[S](C)(=O)=O)cc(cc24)C(C)C
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC(C)c1cc2c(c([nH]c2c(c1)NS(=O)(=O)C)CN(C)Cc3ccccc3)c4ccc(cc4OC)F
SMILES	OpenEye OEToolkits	1.7.6	CC(C)c1cc2c(c([nH]c2c(c1)NS(=O)(=O)C)CN(C)Cc3ccccc3)c4ccc(cc4OC)F

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