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- ChemComp-ORU: 5-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: ORU
NameName: 5-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-1,3-thiazole

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Chemical information

Composition
Formula: C23H18ClFN8OS / Number of atoms: 53 / Formula weight: 508.958 / Formal charge: 0
Others

7v14

Type: non-polymer / PDB classification: HETAIN / Three letter code: ORU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7V14
History
Create componentMay 13, 2022
Initial releaseAug 3, 2022
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

ACDLabs 12.01Fc1c(Cl)ccc(n2cnnn2)c1c1c[n+]([O-])c(cc1)C(CC1CC1)n1ncc(c1)c1cncs1
CACTVS 3.385[O-][n+]1cc(ccc1[CH](CC2CC2)n3cc(cn3)c4scnc4)c5c(F)c(Cl)ccc5n6cnnn6
OpenEye OEToolkits 2.0.7c1cc([n+](cc1c2c(ccc(c2F)Cl)n3cnnn3)[O-])C(CC4CC4)n5cc(cn5)c6cncs6

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SMILES CANONICAL

CACTVS 3.385[O-][n+]1cc(ccc1[C@@H](CC2CC2)n3cc(cn3)c4scnc4)c5c(F)c(Cl)ccc5n6cnnn6
OpenEye OEToolkits 2.0.7c1cc([n+](cc1c2c(ccc(c2F)Cl)n3cnnn3)[O-])[C@@H](CC4CC4)n5cc(cn5)c6cncs6

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InChI

InChI 1.03InChI=1S/C23H18ClFN8OS/c24-17-4-6-19(32-12-27-29-30-32)22(23(17)25)15-3-5-18(33(34)11-15)20(7-14-1-2-14)31-10-16(8-28-31)21-9-26-13-35-21/h3-6,8-14,20H,1-2,7H2/t20-/m1/s1

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InChIKey

InChI 1.03UDBRBOWRYPFBIN-HXUWFJFHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5M)-5-[(6M)-3-chloro-2-fluoro-6-(1H-tetrazol-1-yl)phenyl]-2-{(1R)-2-cyclopropyl-1-[(4P)-4-(1,3-thiazol-5-yl)-1H-pyrazol-1-yl]ethyl}-1-oxo-1lambda~5~-pyridine
OpenEye OEToolkits 2.0.75-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanidyl-pyridin-1-ium-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-1,3-thiazole

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PDB entries

Showing all 1 items

PDB-7v14:
Factor XIa in Complex with Compound 2h

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