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- ChemComp-R3A: 1-carbamimidamido-4-chloro-N-[(2R)-3-methyl-1-(morpholin-4-yl)-1-... -

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Basic information

EntryDatabase: PDB chemical components / ID: R3A
NameName: 1-carbamimidamido-4-chloro-N-[(2R)-3-methyl-1-(morpholin-4-yl)-1-oxobutan-2-yl]isoquinoline-7-sulfonamide

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Chemical information

Composition
Formula: C19H25ClN6O4S / Number of atoms: 56 / Formula weight: 468.958 / Formal charge: 0
Others

6vlv

Type: non-polymer / PDB classification: HETAIN / Three letter code: R3A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6VLV
History
Create componentJan 28, 2020
Initial releaseMay 6, 2020
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 12.01C(=O)(C(NS(c1ccc2c(cnc(N\C(=N)N)c2c1)Cl)(=O)=O)C(C)C)N3CCOCC3
CACTVS 3.385CC(C)[CH](N[S](=O)(=O)c1ccc2c(Cl)cnc(NC(N)=N)c2c1)C(=O)N3CCOCC3
OpenEye OEToolkits 2.0.7CC(C)C(C(=O)N1CCOCC1)NS(=O)(=O)c2ccc3c(c2)c(ncc3Cl)NC(=N)N

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SMILES CANONICAL

CACTVS 3.385CC(C)[C@@H](N[S](=O)(=O)c1ccc2c(Cl)cnc(NC(N)=N)c2c1)C(=O)N3CCOCC3
OpenEye OEToolkits 2.0.7[H]/N=C(/N)\Nc1c2cc(ccc2c(cn1)Cl)S(=O)(=O)N[C@H](C(C)C)C(=O)N3CCOCC3

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InChI

InChI 1.03InChI=1S/C19H25ClN6O4S/c1-11(2)16(18(27)26-5-7-30-8-6-26)25-31(28,29)12-3-4-13-14(9-12)17(24-19(21)22)23-10-15(13)20/h3-4,9-11,16,25H,5-8H2,1-2H3,(H4,21,22,23,24)/t16-/m1/s1

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InChIKey

InChI 1.03JKDPCBXPJMGTJT-MRXNPFEDSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-carbamimidamido-4-chloro-N-[(2R)-3-methyl-1-(morpholin-4-yl)-1-oxobutan-2-yl]isoquinoline-7-sulfonamide
OpenEye OEToolkits 2.0.71-[4-chloranyl-7-[[(2~{R})-3-methyl-1-morpholin-4-yl-1-oxidanylidene-butan-2-yl]sulfamoyl]isoquinolin-1-yl]guanidine

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PDB entries

Showing all 1 items

PDB-6vlv:
Factor XIa in complex with compound 11

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