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- ChemComp-GYO: ~{N}-[(1~{S},2~{S})-2-(2-methoxyphenyl)cyclopropyl]-3~{H}-benzimi... -

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Basic information

EntryDatabase: PDB chemical components / ID: GYO
NameName: ~{N}-[(1~{S},2~{S})-2-(2-methoxyphenyl)cyclopropyl]-3~{H}-benzimidazole-5-carboxamide

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Chemical information

Composition
Formula: C18H17N3O2 / Number of atoms: 40 / Formula weight: 307.346 / Formal charge: 0
Others

7d8e

Type: non-polymer / PDB classification: HETAIN / Three letter code: GYO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7D8E
History
Create componentOct 9, 2020
Initial releaseDec 8, 2021
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

CACTVS 3.385COc1ccccc1[CH]2C[CH]2NC(=O)c3ccc4nc[nH]c4c3
OpenEye OEToolkits 2.0.7COc1ccccc1C2CC2NC(=O)c3ccc4c(c3)[nH]cn4

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SMILES CANONICAL

CACTVS 3.385COc1ccccc1[C@@H]2C[C@@H]2NC(=O)c3ccc4nc[nH]c4c3
OpenEye OEToolkits 2.0.7COc1ccccc1[C@@H]2C[C@@H]2NC(=O)c3ccc4c(c3)[nH]cn4

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InChI

InChI 1.03InChI=1S/C18H17N3O2/c1-23-17-5-3-2-4-12(17)13-9-15(13)21-18(22)11-6-7-14-16(8-11)20-10-19-14/h2-8,10,13,15H,9H2,1H3,(H,19,20)(H,21,22)/t13-,15-/m0/s1

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InChIKey

InChI 1.03ZKYVGLRMGWYWNE-ZFWWWQNUSA-N

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PDB entries

Showing all 1 items

PDB-7d8e:
Crystal Structure of double mutant Y115E Y117E human Secretory Glutaminyl Cyclase in complex with LSB-09

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