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- ChemComp-GOC: N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4... -

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Basic information

EntryDatabase: PDB chemical components / ID: GOC
NameName: N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-(phenylcarbonyl)benzamide

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Chemical information

Composition
Formula: C27H23N3O2S / Number of atoms: 56 / Formula weight: 453.555 / Formal charge: 0
Others

7d19

Type: non-polymer / PDB classification: HETAIN / Three letter code: GOC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7D19
History
Create componentSep 15, 2020
Initial releaseJan 27, 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 3.385Cc1ccc(n2nc3CSCc3c2NC(=O)c4ccc(cc4)C(=O)c5ccccc5)c(C)c1
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1)C)n2c(c3c(n2)CSC3)NC(=O)c4ccc(cc4)C(=O)c5ccccc5

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(n2nc3CSCc3c2NC(=O)c4ccc(cc4)C(=O)c5ccccc5)c(C)c1
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1)C)n2c(c3c(n2)CSC3)NC(=O)c4ccc(cc4)C(=O)c5ccccc5

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InChI

InChI 1.03InChI=1S/C27H23N3O2S/c1-17-8-13-24(18(2)14-17)30-26(22-15-33-16-23(22)29-30)28-27(32)21-11-9-20(10-12-21)25(31)19-6-4-3-5-7-19/h3-14H,15-16H2,1-2H3,(H,28,32)

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InChIKey

InChI 1.03XTWGDUKLCYCIKR-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7d19:
Crystal structure of mouse Cryptochrome 1 in complex with compound TH129

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