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Summary Geometry Related PDB entries

A1IV1

Summary

Name:	4-[[(3R)-3-[1-(4-chloranyl-2-fluoranyl-phenyl)piperidin-4-yl]-3-methyl-2H-indol-1-yl]sulfonyl]-N,N-dimethyl-benzenesulfonamide
Formula:	C28 H31 Cl F N3 O4 S2
Formal charge:	0
Formula weight:	592.145 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	4-[[(3~{R})-3-[1-(4-chloranyl-2-fluoranyl-phenyl)piperidin-4-yl]-3-methyl-2~{H}-indol-1-yl]sulfonyl]-~{N},~{N}-dimethyl-benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C28H31ClFN3O4S2/c1-28(20-14-16-32(17-15-20)27-13-8-21(29)18-25(27)30)19-33(26-7-5-4-6-24(26)28)39(36,37)23-11-9-22(10-12-23)38(34,35)31(2)3/h4-13,18,20H,14-17,19H2,1-3H3/t28-/m1/s1
InChIKey	InChI	1.06	JFSNLYLCRUYJAP-MUUNZHRXSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)[S](=O)(=O)c1ccc(cc1)[S](=O)(=O)N2C[C@](C)(C3CCN(CC3)c4ccc(Cl)cc4F)c5ccccc25
SMILES	CACTVS	3.385	CN(C)[S](=O)(=O)c1ccc(cc1)[S](=O)(=O)N2C[C](C)(C3CCN(CC3)c4ccc(Cl)cc4F)c5ccccc25
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@]1(CN(c2c1cccc2)S(=O)(=O)c3ccc(cc3)S(=O)(=O)N(C)C)C4CCN(CC4)c5ccc(cc5F)Cl
SMILES	OpenEye OEToolkits	2.0.7	CC1(CN(c2c1cccc2)S(=O)(=O)c3ccc(cc3)S(=O)(=O)N(C)C)C4CCN(CC4)c5ccc(cc5F)Cl

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