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- ChemComp-SLW: 4-chloranyl-N-[(1R)-1-[(1S,5R)-3-quinolin-4-yloxy-6-bicyclo[3.1.0... -

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Basic information

EntryDatabase: PDB chemical components / ID: SLW
NameName: 4-chloranyl-N-[(1R)-1-[(1S,5R)-3-quinolin-4-yloxy-6-bicyclo[3.1.0]hexanyl]propyl]benzamide
Synonyms: 4-chloranyl-~{N}-[(1~{R})-1-[(1~{S},5~{R})-3-quinolin-4-yloxy-6-bicyclo[3.1.0]hexanyl]propyl]benzamide

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Chemical information

Composition
Formula: C25H25ClN2O2 / Number of atoms: 55 / Formula weight: 420.931 / Formal charge: 0
Others

7b1o

Type: non-polymer / PDB classification: HETAIN / Three letter code: SLW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7B1O
History
Create componentNov 25, 2020
Modify synonymsSep 19, 2021
Initial releaseSep 29, 2021
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[CH](NC(=O)c1ccc(Cl)cc1)[CH]2[CH]3C[CH](C[CH]23)Oc4ccnc5ccccc45
OpenEye OEToolkits 2.0.7CCC(C1C2C1CC(C2)Oc3ccnc4c3cccc4)NC(=O)c5ccc(cc5)Cl

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SMILES CANONICAL

CACTVS 3.385CC[C@@H](NC(=O)c1ccc(Cl)cc1)[C@@H]2[C@H]3C[C@@H](C[C@@H]23)Oc4ccnc5ccccc45
OpenEye OEToolkits 2.0.7CC[C@H](C1[C@H]2[C@@H]1CC(C2)Oc3ccnc4c3cccc4)NC(=O)c5ccc(cc5)Cl

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InChI

InChI 1.03InChI=1S/C25H25ClN2O2/c1-2-21(28-25(29)15-7-9-16(26)10-8-15)24-19-13-17(14-20(19)24)30-23-11-12-27-22-6-4-3-5-18(22)23/h3-12,17,19-21,24H,2,13-14H2,1H3,(H,28,29)/t17-,19-,20+,21-,24+/m1/s1

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InChIKey

InChI 1.03UAXPPQPDGOMVPD-MJALHYBGSA-N

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PDB entries

Showing all 1 items

PDB-7b1o:
Crystal structure of the indoleamine 2,3-dioxygenase 1 (IDO1) in complex with compound 22

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