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- ChemComp-VI0: (10S)-10-phenyl-10,11-dihydro-5H-pyrimido[4,5-c][2]benzazepin-2-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: VI0
NameName: (10S)-10-phenyl-10,11-dihydro-5H-pyrimido[4,5-c][2]benzazepin-2-amine

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Chemical information

Composition
Formula: C18H16N4 / Number of atoms: 38 / Formula weight: 288.346 / Formal charge: 0
Others

7fy6

Type: non-polymer / PDB classification: HETAIN / Three letter code: VI0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FY6
History
Create componentMay 9, 2023
Initial releaseJun 14, 2023
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 12.01Nc1nc2NC(c3ccccc3Cc2cn1)c1ccccc1
CACTVS 3.385Nc1ncc2Cc3ccccc3[CH](Nc2n1)c4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2c3ccccc3Cc4cnc(nc4N2)N

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SMILES CANONICAL

CACTVS 3.385Nc1ncc2Cc3ccccc3[C@@H](Nc2n1)c4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@H]2c3ccccc3Cc4cnc(nc4N2)N

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InChI

InChI 1.06InChI=1S/C18H16N4/c19-18-20-11-14-10-13-8-4-5-9-15(13)16(21-17(14)22-18)12-6-2-1-3-7-12/h1-9,11,16H,10H2,(H3,19,20,21,22)/t16-/m0/s1

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InChIKey

InChI 1.06CBDFYHHMMDZBDU-INIZCTEOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(10S)-10-phenyl-10,11-dihydro-5H-pyrimido[4,5-c][2]benzazepin-2-amine
OpenEye OEToolkits 2.0.7(6~{S})-6-phenyl-6,11-dihydro-5~{H}-pyrimido[4,5-c][2]benzazepin-3-amine

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PDB entries

Showing all 1 items

PDB-7fy6:
Crystal Structure of human FABP4 in complex with 6-phenyl-11H-pyrimido[4,5-c][2]benzazepin-3-amine, i.e. SMILES C1(=Nc2c(Cc3c1cccc3)cnc(n2)N)c1ccccc1 with IC50=1.4 microM

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