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- ChemComp-QVI: 4-(aminomethyl)-~{N}-[(2~{S})-1-oxidanylidene-3-phenyl-1-[[4-(1~{... -

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Basic information

EntryDatabase: PDB chemical components / ID: QVI
NameName: 4-(aminomethyl)-~{N}-[(2~{S})-1-oxidanylidene-3-phenyl-1-[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]amino]propan-2-yl]cyclohexane-1-carboxamide

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Chemical information

Composition
Formula: C24H29N7O2 / Number of atoms: 62 / Formula weight: 447.533 / Formal charge: 0
Others

8bo4

Type: non-polymer / PDB classification: HETAIN / Three letter code: QVI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BO4
History
Create componentNov 15, 2022
Initial releaseSep 13, 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

CACTVS 3.385NC[CH]1CC[CH](CC1)C(=O)N[CH](Cc2ccccc2)C(=O)Nc3ccc(cc3)c4[nH]nnn4
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)CC(C(=O)Nc2ccc(cc2)c3[nH]nnn3)NC(=O)C4CCC(CC4)CN

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SMILES CANONICAL

CACTVS 3.385NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc3ccc(cc3)c4[nH]nnn4
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)C[C@@H](C(=O)Nc2ccc(cc2)c3[nH]nnn3)NC(=O)C4CCC(CC4)CN

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InChI

InChI 1.06InChI=1S/C24H29N7O2/c25-15-17-6-8-19(9-7-17)23(32)27-21(14-16-4-2-1-3-5-16)24(33)26-20-12-10-18(11-13-20)22-28-30-31-29-22/h1-5,10-13,17,19,21H,6-9,14-15,25H2,(H,26,33)(H,27,32)(H,28,29,30,31)/t17-,19-,21-/m0/s1

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InChIKey

InChI 1.06WBOJRNOJLPGFJX-CUWPLCDZSA-N

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PDB entries

Showing all 1 items

PDB-8bo4:
COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR 1

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