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- ChemComp-AWZ: ~{N}-[(1~{R})-1-[5-(6,7-dihydro-5~{H}-pyrrolo[1,2-a]imidazol-3-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: AWZ
NameName: ~{N}-[(1~{R})-1-[5-(6,7-dihydro-5~{H}-pyrrolo[1,2-a]imidazol-3-yl)thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methyl-quinazolin-4-amine

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Chemical information

Composition
Formula: C23H25N5O2S / Number of atoms: 56 / Formula weight: 435.542 / Formal charge: 0
Others

5ovg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AWZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5OVG
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 3.385COc1cc2nc(C)nc(N[CH](C)c3sc(cc3)c4cnc5CCCn45)c2cc1OC
OpenEye OEToolkits 2.0.6Cc1nc2cc(c(cc2c(n1)NC(C)c3ccc(s3)c4cnc5n4CCC5)OC)OC

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SMILES CANONICAL

CACTVS 3.385COc1cc2nc(C)nc(N[C@H](C)c3sc(cc3)c4cnc5CCCn45)c2cc1OC
OpenEye OEToolkits 2.0.6Cc1nc2cc(c(cc2c(n1)N[C@H](C)c3ccc(s3)c4cnc5n4CCC5)OC)OC

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InChI

InChI 1.03InChI=1S/C23H25N5O2S/c1-13(20-7-8-21(31-20)17-12-24-22-6-5-9-28(17)22)25-23-15-10-18(29-3)19(30-4)11-16(15)26-14(2)27-23/h7-8,10-13H,5-6,9H2,1-4H3,(H,25,26,27)/t13-/m1/s1

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InChIKey

InChI 1.03XRGDXPBYPNBGJI-CYBMUJFWSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-[(1~{R})-1-[5-(6,7-dihydro-5~{H}-pyrrolo[1,2-a]imidazol-3-yl)thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methyl-quinazolin-4-amine

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PDB entries

Showing all 1 items

PDB-5ovg:
Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with small molecule inhibitor compound 18

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