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SummaryGeometryRelated PDB entries

JUB

Summary
Name:1-{2-[{[(1R,3S)-1-benzylpiperidin-1-ium-3-yl]methyl}(naphthalene-2-sulfonyl)amino]ethyl}-4-(7-nitro-2,1,3-benzoxadiazol-4-yl)piperazin-1-ium
Formula:C35 H41 N7 O5 S
Formal charge:2
Formula weight:671.809 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs14.521-{2-[{[(1R,3S)-1-benzylpiperidin-1-ium-3-yl]methyl}(naphthalene-2-sulfonyl)amino]ethyl}-4-(7-nitro-2,1,3-benzoxadiazol-4-yl)piperazin-1-ium
OpenEye OEToolkits3.1.0.0~{N}-[2-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperazin-1-ium-1-yl]ethyl]-~{N}-[[(3~{S})-1-(phenylmethyl)piperidin-1-ium-3-yl]methyl]naphthalene-2-sulfonamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52O=S(=O)(c1cc2ccccc2cc1)N(CC1CCC[NH+](Cc2ccccc2)C1)CC[NH+]1CCN(CC1)c1ccc(c2nonc12)[N+]([O-])=O
InChIInChI1.06InChI=1S/C35H39N7O5S/c43-42(44)33-15-14-32(34-35(33)37-47-36-34)40-20-17-38(18-21-40)19-22-41(48(45,46)31-13-12-29-10-4-5-11-30(29)23-31)26-28-9-6-16-39(25-28)24-27-7-2-1-3-8-27/h1-5,7-8,10-15,23,28H,6,9,16-22,24-26H2/p+2/t28-/m0/s1
InChIKeyInChI1.06KRLGMLYTJCAZTJ-NDEPHWFRSA-P
SMILES_CANONICALCACTVS3.385[O-][N+](=O)c1ccc(N2CC[NH+](CC2)CCN(C[C@H]3CCC[NH+](C3)Cc4ccccc4)[S](=O)(=O)c5ccc6ccccc6c5)c7nonc17
SMILESCACTVS3.385[O-][N+](=O)c1ccc(N2CC[NH+](CC2)CCN(C[CH]3CCC[NH+](C3)Cc4ccccc4)[S](=O)(=O)c5ccc6ccccc6c5)c7nonc17
SMILES_CANONICALOpenEye OEToolkits3.1.0.0c1ccc(cc1)C[NH+]2CCC[C@@H](C2)CN(CC[NH+]3CCN(CC3)c4ccc(c5c4non5)[N+](=O)[O-])S(=O)(=O)c6ccc7ccccc7c6
SMILESOpenEye OEToolkits3.1.0.0c1ccc(cc1)C[NH+]2CCCC(C2)CN(CC[NH+]3CCN(CC3)c4ccc(c5c4non5)[N+](=O)[O-])S(=O)(=O)c6ccc7ccccc7c6

254917

PDB entries from 2026-06-10

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