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Summary Geometry Related PDB entries

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Summary

Name:	N-methyl-N-(4-{(1S)-2,2,2-trifluoro-1-hydroxy-1-[1-(2-methoxyethyl)-1H-pyrrol-2-yl]ethyl}phenyl)benzenesulfonamide
Formula:	C22 H23 F3 N2 O4 S
Formal charge:	0
Formula weight:	468.489 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-methyl-N-(4-{(1S)-2,2,2-trifluoro-1-hydroxy-1-[1-(2-methoxyethyl)-1H-pyrrol-2-yl]ethyl}phenyl)benzenesulfonamide
OpenEye OEToolkits	1.7.6	N-methyl-N-[4-[(1S)-2,2,2-tris(fluoranyl)-1-[1-(2-methoxyethyl)pyrrol-2-yl]-1-oxidanyl-ethyl]phenyl]benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(c1ccccc1)N(c2ccc(cc2)C(O)(c3cccn3CCOC)C(F)(F)F)C
InChI	InChI	1.03	InChI=1S/C22H23F3N2O4S/c1-26(32(29,30)19-7-4-3-5-8-19)18-12-10-17(11-13-18)21(28,22(23,24)25)20-9-6-14-27(20)15-16-31-2/h3-14,28H,15-16H2,1-2H3/t21-/m0/s1
InChIKey	InChI	1.03	YNUCWQDMZHYFEC-NRFANRHFSA-N
SMILES_CANONICAL	CACTVS	3.370	COCCn1cccc1[C@@](O)(c2ccc(cc2)N(C)[S](=O)(=O)c3ccccc3)C(F)(F)F
SMILES	CACTVS	3.370	COCCn1cccc1[C](O)(c2ccc(cc2)N(C)[S](=O)(=O)c3ccccc3)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CN(c1ccc(cc1)[C@](c2cccn2CCOC)(C(F)(F)F)O)S(=O)(=O)c3ccccc3
SMILES	OpenEye OEToolkits	1.7.6	CN(c1ccc(cc1)C(c2cccn2CCOC)(C(F)(F)F)O)S(=O)(=O)c3ccccc3

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