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- ChemComp-1OZ: N-[(3S)-1-methyl-2-oxidanylidene-5-phenyl-3H-1,4-benzodiazepin-3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1OZ
NameName: N-[(3S)-1-methyl-2-oxidanylidene-5-phenyl-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide

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Chemical information

Composition
Formula: C25H20N4O2 / Number of atoms: 51 / Formula weight: 408.452 / Formal charge: 0
Others

7f8y

Type: non-polymer / PDB classification: HETAIN / Three letter code: 1OZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7F8Y
History
Create componentJul 6, 2021
Initial releaseOct 13, 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

CACTVS 3.385CN1C(=O)[CH](NC(=O)c2[nH]c3ccccc3c2)N=C(c4ccccc4)c5ccccc15
OpenEye OEToolkits 2.0.7CN1c2ccccc2C(=NC(C1=O)NC(=O)c3cc4ccccc4[nH]3)c5ccccc5

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SMILES CANONICAL

CACTVS 3.385CN1C(=O)[C@@H](NC(=O)c2[nH]c3ccccc3c2)N=C(c4ccccc4)c5ccccc15
OpenEye OEToolkits 2.0.7CN1c2ccccc2C(=N[C@@H](C1=O)NC(=O)c3cc4ccccc4[nH]3)c5ccccc5

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InChI

InChI 1.03InChI=1S/C25H20N4O2/c1-29-21-14-8-6-12-18(21)22(16-9-3-2-4-10-16)27-23(25(29)31)28-24(30)20-15-17-11-5-7-13-19(17)26-20/h2-15,23,26H,1H3,(H,28,30)/t23-/m1/s1

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InChIKey

InChI 1.03NFHRQQKPEBFUJK-HSZRJFAPSA-N

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PDB entries

Showing all 1 items

PDB-7f8y:
Crystal structure of the cholecystokinin receptor CCKAR in complex with devazepide

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