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

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Basic information

EntryDatabase: PDB chemical components / ID: ORF
NameName: 3-chloranyl-4-[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]-5-fluoranyl-pyridine

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Chemical information

Composition
Formula: C25H18Cl2F2N8O / Number of atoms: 56 / Formula weight: 555.366 / Formal charge: 0
Others

7v13

Type: non-polymer / PDB classification: HETAIN / Three letter code: ORF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7V13
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)n1cc(cn1)c1c(F)cncc1Cl
CACTVS 3.385[O-][n+]1cc(ccc1[CH](CC2CC2)n3cc(cn3)c4c(F)cncc4Cl)c5c(F)c(Cl)ccc5n6cnnn6
OpenEye OEToolkits 2.0.7c1cc([n+](cc1c2c(ccc(c2F)Cl)n3cnnn3)[O-])C(CC4CC4)n5cc(cn5)c6c(cncc6Cl)F

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SMILES CANONICAL

CACTVS 3.385[O-][n+]1cc(ccc1[C@@H](CC2CC2)n3cc(cn3)c4c(F)cncc4Cl)c5c(F)c(Cl)ccc5n6cnnn6
OpenEye OEToolkits 2.0.7c1cc([n+](cc1c2c(ccc(c2F)Cl)n3cnnn3)[O-])[C@@H](CC4CC4)n5cc(cn5)c6c(cncc6Cl)F

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InChI

InChI 1.03InChI=1S/C25H18Cl2F2N8O/c26-17-4-6-21(36-13-31-33-34-36)24(25(17)29)15-3-5-20(37(38)12-15)22(7-14-1-2-14)35-11-16(8-32-35)23-18(27)9-30-10-19(23)28/h3-6,8-14,22H,1-2,7H2/t22-/m1/s1

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InChIKey

InChI 1.03HHZXBCQTDGQCBH-JOCHJYFZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5M)-2-{(1R)-1-[(4M)-4-(3-chloro-5-fluoropyridin-4-yl)-1H-pyrazol-1-yl]-2-cyclopropylethyl}-5-{[1(6)M]-3-chloro-2-fluoro-6-(1H-tetrazol-1-yl)phenyl}-1-oxo-1lambda~5~-pyridine
OpenEye OEToolkits 2.0.73-chloranyl-4-[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]-5-fluoranyl-pyridine

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PDB entries

Showing all 1 items

PDB-7v13:
Factor XIa in Complex with Compound 2g

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