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- ChemComp-QV3: 4-[[(2~{S})-2-[4-[5-chloranyl-2-[4-(trifluoromethyl)-1,2,3-triazo... -

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Basic information

EntryDatabase: PDB chemical components / ID: QV3
NameName: 4-[[(2~{S})-2-[4-[5-chloranyl-2-[4-(trifluoromethyl)-1,2,3-triazol-1-yl]phenyl]-5-methoxy-2-oxidanylidene-pyridin-1-yl]butanoyl]amino]-2-fluoranyl-benzamide
Synonyms: Asundexian

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Chemical information

Composition
Formula: C26H21ClF4N6O4 / Number of atoms: 62 / Formula weight: 592.929 / Formal charge: 0
Others

8bo3

Type: non-polymer / PDB classification: HETAIN / Three letter code: QV3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BO3
History
Create componentNov 15, 2022
Initial releaseSep 13, 2023
External linksUniChem / ChemSpider / BindingDB / PubChem / SureChEMBL / 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 3.385CC[CH](N1C=C(OC)C(=CC1=O)c2cc(Cl)ccc2n3cc(nn3)C(F)(F)F)C(=O)Nc4ccc(C(N)=O)c(F)c4
OpenEye OEToolkits 3.1.0.0CCC(C(=O)Nc1ccc(c(c1)F)C(=O)N)N2C=C(C(=CC2=O)c3cc(ccc3n4cc(nn4)C(F)(F)F)Cl)OC

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SMILES CANONICAL

CACTVS 3.385CC[C@H](N1C=C(OC)C(=CC1=O)c2cc(Cl)ccc2n3cc(nn3)C(F)(F)F)C(=O)Nc4ccc(C(N)=O)c(F)c4
OpenEye OEToolkits 3.1.0.0CC[C@@H](C(=O)Nc1ccc(c(c1)F)C(=O)N)N2C=C(C(=CC2=O)c3cc(ccc3n4cc(nn4)C(F)(F)F)Cl)OC

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InChI

InChI 1.06InChI=1S/C26H21ClF4N6O4/c1-3-19(25(40)33-14-5-6-15(24(32)39)18(28)9-14)36-11-21(41-2)17(10-23(36)38)16-8-13(27)4-7-20(16)37-12-22(34-35-37)26(29,30)31/h4-12,19H,3H2,1-2H3,(H2,32,39)(H,33,40)/t19-/m0/s1

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InChIKey

InChI 1.06XYWIPYBIIRTJMM-IBGZPJMESA-N

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PDB entries

Showing all 1 items

PDB-8bo3:
COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR Asundexian

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