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- ChemComp-736: (11S)-8-CHLORO-11-[1-(METHYLSULFONYL)PIPERIDIN-4-YL]-6-PIPERAZIN-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 736
NameName: (11S)-8-chloro-11-[1-(methylsulfonyl)piperidin-4-yl]-6-piperazin-1-yl-11H-benzo[5,6]cyclohepta[1,2-B]pyridine

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Chemical information

Composition
Formula: C24H29ClN4O2S / Number of atoms: 61 / Formula weight: 473.031 / Formal charge: 0
Others

2bed

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 736 / Model coordinates PDB-ID: 2BED
History
Create componentOct 27, 2005
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEMBL / DrugBank / 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 10.04O=S(=O)(N5CCC(C4c1ccc(Cl)cc1C(N2CCNCC2)=Cc3cccnc34)CC5)C
CACTVS 3.341C[S](=O)(=O)N1CCC(CC1)[CH]2c3ccc(Cl)cc3C(=Cc4cccnc24)N5CCNCC5
OpenEye OEToolkits 1.5.0CS(=O)(=O)N1CCC(CC1)C2c3ccc(cc3C(=Cc4c2nccc4)N5CCNCC5)Cl

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SMILES CANONICAL

CACTVS 3.341C[S](=O)(=O)N1CCC(CC1)[C@H]2c3ccc(Cl)cc3C(=Cc4cccnc24)N5CCNCC5
OpenEye OEToolkits 1.5.0CS(=O)(=O)N1CCC(CC1)[C@H]2c3ccc(cc3C(=Cc4c2nccc4)N5CCNCC5)Cl

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InChI

InChI 1.03InChI=1S/C24H29ClN4O2S/c1-32(30,31)29-11-6-17(7-12-29)23-20-5-4-19(25)16-21(20)22(28-13-9-26-10-14-28)15-18-3-2-8-27-24(18)23/h2-5,8,15-17,23,26H,6-7,9-14H2,1H3/t23-/m0/s1

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InChIKey

InChI 1.03ZMGCFGGMTCMSDP-QHCPKHFHSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(11S)-8-chloro-11-[1-(methylsulfonyl)piperidin-4-yl]-6-piperazin-1-yl-11H-benzo[5,6]cyclohepta[1,2-b]pyridine

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PDB entries

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PDB-2bed:
Structure of FPT bound to inhibitor SCH207736

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