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- ChemComp-AWW: [2-[5-[(1~{R})-1-[(6,7-dimethoxy-2-methyl-5,8-dihydroquinazolin-4... -

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Basic information

EntryDatabase: PDB chemical components / ID: AWW
NameName: [2-[5-[(1~{R})-1-[(6,7-dimethoxy-2-methyl-5,8-dihydroquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methanol

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Chemical information

Composition
Formula: C24H27N3O3S / Number of atoms: 58 / Formula weight: 437.554 / Formal charge: 0
Others

5ovh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AWW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5OVH
History
Create componentAug 29, 2017
Initial releaseFeb 6, 2019
External linksUniChem / ChemSpider / 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 3.385COC1=C(Cc2c(C1)nc(C)nc2N[CH](C)c3sc(cc3)c4ccccc4CO)OC
OpenEye OEToolkits 2.0.6Cc1nc2c(c(n1)NC(C)c3ccc(s3)c4ccccc4CO)CC(=C(C2)OC)OC

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SMILES CANONICAL

CACTVS 3.385COC1=C(Cc2c(C1)nc(C)nc2N[C@H](C)c3sc(cc3)c4ccccc4CO)OC
OpenEye OEToolkits 2.0.6Cc1nc2c(c(n1)N[C@H](C)c3ccc(s3)c4ccccc4CO)CC(=C(C2)OC)OC

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InChI

InChI 1.03InChI=1S/C24H27N3O3S/c1-14(22-9-10-23(31-22)17-8-6-5-7-16(17)13-28)25-24-18-11-20(29-3)21(30-4)12-19(18)26-15(2)27-24/h5-10,14,28H,11-13H2,1-4H3,(H,25,26,27)/t14-/m1/s1

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InChIKey

InChI 1.03JDPGKGHUTNUNTG-CQSZACIVSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6[2-[5-[(1~{R})-1-[(6,7-dimethoxy-2-methyl-5,8-dihydroquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methanol

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PDB entries

Showing all 1 items

PDB-5ovh:
Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with small molecule inhibitor compound 21

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