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- ChemComp-1BC: 2-{(1S)-1-{[(1Z)-6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1(2... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1BC
NameName: 2-{(1S)-1-{[(1Z)-6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene]amino}-2-[2-propyl-4-(1H-pyrazol-4-yl)thiophen-3-yl]ethyl}pyrimidin-4(5H)-one

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Chemical information

Composition
Formula: C27H29ClN6OS / Number of atoms: 65 / Formula weight: 521.077 / Formal charge: 0
Others

4i12

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1BC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4I12
History
Create componentNov 21, 2012
Initial releaseMar 6, 2013
External linksUniChem / ChemSpider / PubChem / ZINC / 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 12.01O=C1N=C(N=CC1)C(/N=C3/c2ccc(Cl)cc2CC(N3)(C)C)Cc5c(scc5c4cnnc4)CCC
CACTVS 3.370CCCc1scc(c1C[CH](N=C2NC(C)(C)Cc3cc(Cl)ccc23)C4=NC(=O)CC=N4)c5c[nH]nc5
OpenEye OEToolkits 1.7.6CCCc1c(c(cs1)c2c[nH]nc2)CC(C3=NC(=O)CC=N3)N=C4c5ccc(cc5CC(N4)(C)C)Cl

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SMILES CANONICAL

CACTVS 3.370CCCc1scc(c1C[C@H](N=C2NC(C)(C)Cc3cc(Cl)ccc23)C4=NC(=O)CC=N4)c5c[nH]nc5
OpenEye OEToolkits 1.7.6CCCc1c(c(cs1)c2c[nH]nc2)C[C@@H](C3=NC(=O)CC=N3)/N=C\4/c5ccc(cc5CC(N4)(C)C)Cl

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InChI

InChI 1.03InChI=1S/C27H29ClN6OS/c1-4-5-23-20(21(15-36-23)17-13-30-31-14-17)11-22(26-29-9-8-24(35)33-26)32-25-19-7-6-18(28)10-16(19)12-27(2,3)34-25/h6-7,9-10,13-15,22H,4-5,8,11-12H2,1-3H3,(H,30,31)(H,32,34)/t22-/m0/s1

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InChIKey

InChI 1.03SHQGADSMADPNBQ-QFIPXVFZSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{(1S)-1-{[(1Z)-6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene]amino}-2-[2-propyl-4-(1H-pyrazol-4-yl)thiophen-3-yl]ethyl}pyrimidin-4(5H)-one
OpenEye OEToolkits 1.7.62-[(1S)-1-[(Z)-(6-chloranyl-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]-2-[2-propyl-4-(1H-pyrazol-4-yl)thiophen-3-yl]ethyl]-5H-pyrimidin-4-one

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PDB entries

Showing all 1 items

PDB-4i12:
Design and synthesis of thiophene dihydroisoquinolins as novel BACE-1 inhibitors

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