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Summary Geometry Related PDB entries

XNR

Summary

Name:	N-(3-{[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl}-5-fluoro-2-methylphenyl)-4-fluorobenzene-1-sulfonamide
Formula:	C25 H31 F2 N3 O3 S
Formal charge:	0
Formula weight:	491.594 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(3-{[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl}-5-fluoro-2-methylphenyl)-4-fluorobenzene-1-sulfonamide
OpenEye OEToolkits	2.0.7	~{N}-[3-[[(3~{S})-4-cyclopentylcarbonyl-3-methyl-piperazin-1-yl]methyl]-5-fluoranyl-2-methyl-phenyl]-4-fluoranyl-benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1ccc(cc1)S(=O)(=O)Nc1cc(F)cc(CN2CC(C)N(CC2)C(=O)C2CCCC2)c1C
InChI	InChI	1.06	InChI=1S/C25H31F2N3O3S/c1-17-15-29(11-12-30(17)25(31)19-5-3-4-6-19)16-20-13-22(27)14-24(18(20)2)28-34(32,33)23-9-7-21(26)8-10-23/h7-10,13-14,17,19,28H,3-6,11-12,15-16H2,1-2H3/t17-/m0/s1
InChIKey	InChI	1.06	BARSGQAUTAPATR-KRWDZBQOSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1CN(CCN1C(=O)C2CCCC2)Cc3cc(F)cc(N[S](=O)(=O)c4ccc(F)cc4)c3C
SMILES	CACTVS	3.385	C[CH]1CN(CCN1C(=O)C2CCCC2)Cc3cc(F)cc(N[S](=O)(=O)c4ccc(F)cc4)c3C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(cc(cc1NS(=O)(=O)c2ccc(cc2)F)F)CN3CCN([C@H](C3)C)C(=O)C4CCCC4
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(cc(cc1NS(=O)(=O)c2ccc(cc2)F)F)CN3CCN(C(C3)C)C(=O)C4CCCC4

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PDB entries from 2024-10-09

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