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- ChemComp-0RI: Orladeyo -

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Basic information

EntryDatabase: PDB chemical components / ID: 0RI
NameName: Orladeyo
Synonyms: 1-[3-(aminomethyl)phenyl]-N-(5-{(R)-[3-(aminomethyl)phenyl][(cyclopropylmethyl)amino]methyl}-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
Commentmedication, inhibitor*YM

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Chemical information

Composition
Formula: C30H26F4N6O / Number of atoms: 67 / Formula weight: 562.561 / Formal charge: 0
Others

7n7x

Type: non-polymer / PDB classification: HETAIN / Three letter code: 0RI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7N7X
History
Create componentJun 14, 2021
Initial releaseSep 15, 2021
External linksUniChem / ChemSpider / Brenda / ChemicalBook / DrugBank / HMDB / 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

ACDLabs 12.01N#Cc1cccc(c1)C(NCC1CC1)c1cc(NC(=O)c2cc(nn2c2cccc(CN)c2)C(F)(F)F)c(F)cc1
CACTVS 3.385NCc1cccc(c1)n2nc(cc2C(=O)Nc3cc(ccc3F)[CH](NCC4CC4)c5cccc(c5)C#N)C(F)(F)F
OpenEye OEToolkits 2.0.7c1cc(cc(c1)n2c(cc(n2)C(F)(F)F)C(=O)Nc3cc(ccc3F)C(c4cccc(c4)C#N)NCC5CC5)CN

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SMILES CANONICAL

CACTVS 3.385NCc1cccc(c1)n2nc(cc2C(=O)Nc3cc(ccc3F)[C@H](NCC4CC4)c5cccc(c5)C#N)C(F)(F)F
OpenEye OEToolkits 2.0.7c1cc(cc(c1)n2c(cc(n2)C(F)(F)F)C(=O)Nc3cc(ccc3F)[C@@H](c4cccc(c4)C#N)NCC5CC5)CN

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InChI

InChI 1.03InChI=1S/C30H26F4N6O/c31-24-10-9-22(28(37-17-18-7-8-18)21-5-1-3-19(11-21)15-35)13-25(24)38-29(41)26-14-27(30(32,33)34)39-40(26)23-6-2-4-20(12-23)16-36/h1-6,9-14,18,28,37H,7-8,16-17,36H2,(H,38,41)/t28-/m1/s1

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InChIKey

InChI 1.03UXNXMBYCBRBRFD-MUUNZHRXSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[3-(aminomethyl)phenyl]-N-(5-{(R)-(3-cyanophenyl)[(cyclopropylmethyl)amino]methyl}-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
OpenEye OEToolkits 2.0.72-[3-(aminomethyl)phenyl]-~{N}-[5-[(~{R})-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluoranyl-phenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide

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PDB entries

Showing all 1 items

PDB-7n7x:
Crystal structure of BCX7353(ORLADEYO) in complex with human plasma kallikrein serine protease domain at 2.1 angstrom resolution

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