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- ChemComp-OIH: 1-[3-[(4-chloranyl-2-fluoranyl-phenyl)carbamoylamino]-4-[cyclohex... -

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Basic information

EntryDatabase: PDB chemical components / ID: OIH
NameName: 1-[3-[(4-chloranyl-2-fluoranyl-phenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyrrole-2-carboxylic acid

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Chemical information

Composition
Formula: C28H32ClFN4O3 / Number of atoms: 69 / Formula weight: 527.03 / Formal charge: 0
Others

8i7l

Type: non-polymer / PDB classification: HETAIN / Three letter code: OIH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8I7L
History
Create componentFeb 2, 2023
Modify model coordinates codeFeb 3, 2023
Initial releaseFeb 15, 2023
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

CACTVS 3.385CC(C)CN(C1CCCCC1)c2ccc(cc2NC(=O)Nc3ccc(Cl)cc3F)n4cccc4C(O)=O
OpenEye OEToolkits 2.0.7CC(C)CN(c1ccc(cc1NC(=O)Nc2ccc(cc2F)Cl)n3cccc3C(=O)O)C4CCCCC4

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SMILES CANONICAL

CACTVS 3.385CC(C)CN(C1CCCCC1)c2ccc(cc2NC(=O)Nc3ccc(Cl)cc3F)n4cccc4C(O)=O
OpenEye OEToolkits 2.0.7CC(C)CN(c1ccc(cc1NC(=O)Nc2ccc(cc2F)Cl)n3cccc3C(=O)O)C4CCCCC4

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InChI

InChI 1.06InChI=1S/C28H32ClFN4O3/c1-18(2)17-34(20-7-4-3-5-8-20)25-13-11-21(33-14-6-9-26(33)27(35)36)16-24(25)32-28(37)31-23-12-10-19(29)15-22(23)30/h6,9-16,18,20H,3-5,7-8,17H2,1-2H3,(H,35,36)(H2,31,32,37)

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InChIKey

InChI 1.06JYDXSLBOQXZAKM-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8i7l:
Crystal structure of indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with a novel inhibitor

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