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- ChemComp-1V2: (2R,4S)-1-[2-(4-{[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino}p... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1V2
NameName: (2R,4S)-1-[2-(4-{[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino}phenyl)ethyl]-2-(hydroxymethyl)piperidin-4-ol

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Chemical information

Composition
Formula: C23H25Cl2N3O2S / Number of atoms: 56 / Formula weight: 478.435 / Formal charge: 0
Others

4l02

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1V2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4L02
History
Create componentJun 14, 2013
Initial releaseJul 24, 2013
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01Clc4ccc(c1nc(sc1)Nc2ccc(cc2)CCN3C(CO)CC(O)CC3)cc4Cl
CACTVS 3.370OC[CH]1C[CH](O)CCN1CCc2ccc(Nc3scc(n3)c4ccc(Cl)c(Cl)c4)cc2
OpenEye OEToolkits 1.7.6c1cc(ccc1CCN2CCC(CC2CO)O)Nc3nc(cs3)c4ccc(c(c4)Cl)Cl

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SMILES CANONICAL

CACTVS 3.370OC[C@H]1C[C@@H](O)CCN1CCc2ccc(Nc3scc(n3)c4ccc(Cl)c(Cl)c4)cc2
OpenEye OEToolkits 1.7.6c1cc(ccc1CCN2CC[C@@H](C[C@@H]2CO)O)Nc3nc(cs3)c4ccc(c(c4)Cl)Cl

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InChI

InChI 1.03InChI=1S/C23H25Cl2N3O2S/c24-20-6-3-16(11-21(20)25)22-14-31-23(27-22)26-17-4-1-15(2-5-17)7-9-28-10-8-19(30)12-18(28)13-29/h1-6,11,14,18-19,29-30H,7-10,12-13H2,(H,26,27)/t18-,19+/m1/s1

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InChIKey

InChI 1.03SQJKFWCRPARYPY-MOPGFXCFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,4S)-1-[2-(4-{[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino}phenyl)ethyl]-2-(hydroxymethyl)piperidin-4-ol
OpenEye OEToolkits 1.7.6(2R,4S)-1-[2-[4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol

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PDB entries

Showing all 1 items

PDB-4l02:
Crystal Structure of SphK1 with inhibitor

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