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- ChemComp-VQS: N-(4-{4-[1-(cyclopropylsulfonyl)cyclopropyl]-6-[(3S)-3-methylmorp... -

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Basic information

EntryDatabase: PDB chemical components / ID: VQS
NameName: N-(4-{4-[1-(cyclopropylsulfonyl)cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl}phenyl)-N'-(2-hydroxyethyl)thiourea

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Chemical information

Composition
Formula: C24H31N5O4S2 / Number of atoms: 66 / Formula weight: 517.664 / Formal charge: 0
Others

7k0d

Type: non-polymer / PDB classification: HETAIN / Three letter code: VQS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7K0D
History
Create componentSep 8, 2020
Initial releaseSep 22, 2021
External linksUniChem / ChemSpider / 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 12.01C1C(C1)S(C5(c3cc(nc(c2ccc(cc2)NC(=S)NCCO)n3)N4C(C)COCC4)CC5)(=O)=O
CACTVS 3.385C[CH]1COCCN1c2cc(nc(n2)c3ccc(NC(=S)NCCO)cc3)C4(CC4)[S](=O)(=O)C5CC5
OpenEye OEToolkits 2.0.7CC1COCCN1c2cc(nc(n2)c3ccc(cc3)NC(=S)NCCO)C4(CC4)S(=O)(=O)C5CC5

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SMILES CANONICAL

CACTVS 3.385C[C@H]1COCCN1c2cc(nc(n2)c3ccc(NC(=S)NCCO)cc3)C4(CC4)[S](=O)(=O)C5CC5
OpenEye OEToolkits 2.0.7C[C@H]1COCCN1c2cc(nc(n2)c3ccc(cc3)NC(=S)NCCO)C4(CC4)S(=O)(=O)C5CC5

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InChI

InChI 1.03InChI=1S/C24H31N5O4S2/c1-16-15-33-13-11-29(16)21-14-20(24(8-9-24)35(31,32)19-6-7-19)27-22(28-21)17-2-4-18(5-3-17)26-23(34)25-10-12-30/h2-5,14,16,19,30H,6-13,15H2,1H3,(H2,25,26,34)/t16-/m0/s1

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InChIKey

InChI 1.03JWGVUDPAMQEIJU-INIZCTEOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(4-{4-[1-(cyclopropylsulfonyl)cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl}phenyl)-N'-(2-hydroxyethyl)thiourea
OpenEye OEToolkits 2.0.71-[4-[4-(1-cyclopropylsulfonylcyclopropyl)-6-[(3~{S})-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)thiourea

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PDB entries

Showing all 1 items

PDB-7k0d:
Crystal structure of the tandem bromodomain (BD1, BD2) of human TAF1 bound to mTORC1/2 inhibitor AZD3147

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