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- ChemComp-2D6: N-[trans-4-(4-cyanophenoxy)cyclohexyl]-3-[(4-oxo-3,4-dihydroquina... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2D6
NameName: N-[trans-4-(4-cyanophenoxy)cyclohexyl]-3-[(4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]propanamide

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Chemical information

Composition
Formula: C24H24N4O3S / Number of atoms: 56 / Formula weight: 448.537 / Formal charge: 0
Others

4mt9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2D6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MT9
History
Create componentSep 23, 2013
Initial releaseDec 25, 2013
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / SureChEMBL / 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 12.01N#Cc4ccc(OC3CCC(NC(=O)CCSC2=Nc1c(cccc1)C(=O)N2)CC3)cc4
CACTVS 3.385O=C(CCSC1=Nc2ccccc2C(=O)N1)N[CH]3CC[CH](CC3)Oc4ccc(cc4)C#N
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C(=O)NC(=N2)SCCC(=O)NC3CCC(CC3)Oc4ccc(cc4)C#N

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SMILES CANONICAL

CACTVS 3.385O=C(CCSC1=Nc2ccccc2C(=O)N1)N[C@@H]3CC[C@H](CC3)Oc4ccc(cc4)C#N
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C(=O)NC(=N2)SCCC(=O)NC3CCC(CC3)Oc4ccc(cc4)C#N

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InChI

InChI 1.03InChI=1S/C24H24N4O3S/c25-15-16-5-9-18(10-6-16)31-19-11-7-17(8-12-19)26-22(29)13-14-32-24-27-21-4-2-1-3-20(21)23(30)28-24/h1-6,9-10,17,19H,7-8,11-14H2,(H,26,29)(H,27,28,30)/t17-,19-

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InChIKey

InChI 1.03MCMCBDOVNWSRNM-UAPYVXQJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[trans-4-(4-cyanophenoxy)cyclohexyl]-3-[(4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]propanamide
OpenEye OEToolkits 1.7.6N-[4-(4-cyanophenoxy)cyclohexyl]-3-[(4-oxidanylidene-3H-quinazolin-2-yl)sulfanyl]propanamide

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PDB entries

Showing all 1 items

PDB-4mt9:
Co-crystal structure of tankyrase 1 with compound 49

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