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- ChemComp-YRP: (2R)-N-(4-chlorophenyl)-2-[(1R,3S,5S,6r)-3-(5,6-difluoro-1H-benzi... -

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Basic information

EntryDatabase: PDB chemical components / ID: YRP
NameName: (2R)-N-(4-chlorophenyl)-2-[(1R,3S,5S,6r)-3-(5,6-difluoro-1H-benzimidazol-1-yl)bicyclo[3.1.0]hexan-6-yl]propanamide

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Chemical information

Composition
Formula: C22H20ClF2N3O / Number of atoms: 49 / Formula weight: 415.864 / Formal charge: 0
Others

7m63

Type: non-polymer / PDB classification: HETAIN / Three letter code: YRP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7M63
History
Create componentMar 29, 2021
Initial releaseSep 1, 2021
External linksUniChem / ChemSpider / 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 12.01Clc1ccc(cc1)NC(=O)C(C)C1C2CC(CC21)n1cnc2cc(F)c(F)cc21
CACTVS 3.385C[CH]([CH]1[CH]2C[CH](C[CH]12)n3cnc4cc(F)c(F)cc34)C(=O)Nc5ccc(Cl)cc5
OpenEye OEToolkits 2.0.7CC(C1C2C1CC(C2)n3cnc4c3cc(c(c4)F)F)C(=O)Nc5ccc(cc5)Cl

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SMILES CANONICAL

CACTVS 3.385C[C@H]([C@H]1[C@@H]2C[C@H](C[C@H]12)n3cnc4cc(F)c(F)cc34)C(=O)Nc5ccc(Cl)cc5
OpenEye OEToolkits 2.0.7C[C@H](C1[C@H]2[C@@H]1CC(C2)n3cnc4c3cc(c(c4)F)F)C(=O)Nc5ccc(cc5)Cl

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InChI

InChI 1.03InChI=1S/C22H20ClF2N3O/c1-11(22(29)27-13-4-2-12(23)3-5-13)21-15-6-14(7-16(15)21)28-10-26-19-8-17(24)18(25)9-20(19)28/h2-5,8-11,14-16,21H,6-7H2,1H3,(H,27,29)/t11-,14-,15-,16+,21+/m1/s1

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InChIKey

InChI 1.03FVIXADGZFNVGRM-IDJJVQAESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-N-(4-chlorophenyl)-2-[(1R,3S,5S,6r)-3-(5,6-difluoro-1H-benzimidazol-1-yl)bicyclo[3.1.0]hexan-6-yl]propanamide
OpenEye OEToolkits 2.0.7(2~{R})-2-[(1~{R},5~{S})-3-[5,6-bis(fluoranyl)benzimidazol-1-yl]-6-bicyclo[3.1.0]hexanyl]-~{N}-(4-chlorophenyl)propanamide

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PDB entries

Showing all 1 items

PDB-7m63:
Crystal structure of the indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with IACS-70099

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