Structural Complex
Chemical ID: WJT
IUPAC Name: (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{[4-({[(5P)-3-(methanesulfonyl)-5-(pyridazin-3-yl)phenyl]amino}methyl)phenyl]methyl}piperidine-3,4,5-triol
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1cc(NCc2ccc(CN3CCCCC3)cc2)cc(-c2cccnn2)c1
InChI: InChI=1S/C23H26N4/c1-2-14-27(15-3-1)18-20-11-9-19(10-12-20)17-24-22-7-4-6-21(16-22)23-8-5-13-25-26-23/h4-13,16,24H,1-3,14-15,17-18H2
InChI Key: RLKGEMGZIULOFJ-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C25 H30 N4 O6 S
Molecular weight: 514.594
Hydrogen Bond Acceptor: 10
Hydrogen Bond Donor: 5
Rotatable Bonds: 13
Heavy Atoms: 36
Systematic name
Program Version Descriptor
ACDLabs 12.01 (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{[4-({[(5P)-3-(methanesulfonyl)-5-(pyridazin-3-yl)phenyl]amino}methyl)phenyl]methyl}piperidine-3,4,5-triol
OpenEye OEToolkits 2.0.7 (2~{R},3~{R},4~{R},5~{S})-2-(hydroxymethyl)-1-[[4-[[(3-methylsulfonyl-5-pyridazin-3-yl-phenyl)amino]methyl]phenyl]methyl]piperidine-3,4,5-triol
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 CS(=O)(=O)c1cc(cc(c1)NCc1ccc(cc1)CN1CC(O)C(O)C(O)C1CO)c1cccnn1
InChI InChI 1.06 InChI=1S/C25H30N4O6S/c1-36(34,35)20-10-18(21-3-2-8-27-28-21)9-19(11-20)26-12-16-4-6-17(7-5-16)13-29-14-23(31)25(33)24(32)22(29)15-30/h2-11,22-26,30-33H,12-15H2,1H3/t22-,23+,24-,25-/m1/s1
InChIKey InChI 1.06 JBLOSSAOGRTETD-ZFFYZDHPSA-N
SMILES_CANONICAL CACTVS 3.385 C[S](=O)(=O)c1cc(NCc2ccc(CN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)cc2)cc(c1)c4cccnn4
SMILES CACTVS 3.385 C[S](=O)(=O)c1cc(NCc2ccc(CN3C[CH](O)[CH](O)[CH](O)[CH]3CO)cc2)cc(c1)c4cccnn4
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CS(=O)(=O)c1cc(cc(c1)NCc2ccc(cc2)CN3C[C@@H]([C@H]([C@@H]([C@H]3CO)O)O)O)c4cccnn4
SMILES OpenEye OEToolkits 2.0.7 CS(=O)(=O)c1cc(cc(c1)NCc2ccc(cc2)CN3CC(C(C(C3CO)O)O)O)c4cccnn4
Chemical Database Mapping
Database Reference ID
PubChem 166625080
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