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- ChemComp-FW8: 1-[(10~{b}~{S})-6-oxidanylidene-2,3,4,10~{b}-tetrahydro-1~{H}-pyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: FW8
NameName: 1-[(10~{b}~{S})-6-oxidanylidene-2,3,4,10~{b}-tetrahydro-1~{H}-pyrido[2,1-a]isoindol-10-yl]-3-[4-[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]pyridin-2-yl]urea

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Chemical information

Composition
Formula: C35H35N9O2 / Number of atoms: 81 / Formula weight: 613.711 / Formal charge: 0
Others

6h14

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FW8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6H14
History
Create componentAug 3, 2018
Initial releaseMay 15, 2019
External linksUniChem / ChemSpider / BindingDB / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385O=C(Nc1cc(ccn1)c2cn(CCNc3c4CCCCc4nc5ccccc35)nn2)Nc6cccc7C(=O)N8CCCC[CH]8c67
OpenEye OEToolkits 2.0.6c1ccc2c(c1)c(c3c(n2)CCCC3)NCCn4cc(nn4)c5ccnc(c5)NC(=O)Nc6cccc7c6C8CCCCN8C7=O

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SMILES CANONICAL

CACTVS 3.385O=C(Nc1cc(ccn1)c2cn(CCNc3c4CCCCc4nc5ccccc35)nn2)Nc6cccc7C(=O)N8CCCC[C@H]8c67
OpenEye OEToolkits 2.0.6c1ccc2c(c1)c(c3c(n2)CCCC3)NCCn4cc(nn4)c5ccnc(c5)NC(=O)Nc6cccc7c6[C@@H]8CCCCN8C7=O

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InChI

InChI 1.03InChI=1S/C35H35N9O2/c45-34-25-10-7-13-28(32(25)30-14-5-6-18-44(30)34)39-35(46)40-31-20-22(15-16-36-31)29-21-43(42-41-29)19-17-37-33-23-8-1-3-11-26(23)38-27-12-4-2-9-24(27)33/h1,3,7-8,10-11,13,15-16,20-21,30H,2,4-6,9,12,14,17-19H2,(H,37,38)(H2,36,39,40,46)/t30-/m0/s1

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InChIKey

InChI 1.03BNBWNJAILLASJW-PMERELPUSA-N

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PDB entries

Showing all 1 items

PDB-6h14:
Crystal structure of TcACHE complexed to 1-(6-oxo-1,2,3,4,6,10b-hexahydropyrido[2,1-a]isoindol-10-yl)-3-(4-(1-(2-((1,2,3,4-tetrahydroacridin-9-yl)amino)ethyl)-1H-1,2,3-triazol-4-yl)pyridin-2-yl)urea

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