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- ChemComp-BQD: (3R)-N-(6-bromonaphthalen-2-yl)-3-hydroxy-1-propanoyl-L-prolinamide -

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Basic information

EntryDatabase: PDB chemical components / ID: BQD
NameName: (3R)-N-(6-bromonaphthalen-2-yl)-3-hydroxy-1-propanoyl-L-prolinamide

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Chemical information

Composition
Formula: C18H19BrN2O3 / Number of atoms: 43 / Formula weight: 391.259 / Formal charge: 0
Others

6ark

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BQD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ARK
History
Create componentAug 23, 2017
Initial releaseJan 31, 2018
External linksUniChem / ChemSpider / PubChem / 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 12.01C3C(C(C(=O)Nc2cc1ccc(cc1cc2)Br)N(C(CC)=O)C3)O
CACTVS 3.385CCC(=O)N1CC[CH](O)[CH]1C(=O)Nc2ccc3cc(Br)ccc3c2
OpenEye OEToolkits 2.0.6CCC(=O)N1CCC(C1C(=O)Nc2ccc3cc(ccc3c2)Br)O

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SMILES CANONICAL

CACTVS 3.385CCC(=O)N1CC[C@@H](O)[C@H]1C(=O)Nc2ccc3cc(Br)ccc3c2
OpenEye OEToolkits 2.0.6CCC(=O)N1CC[C@H]([C@H]1C(=O)Nc2ccc3cc(ccc3c2)Br)O

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InChI

InChI 1.03InChI=1S/C18H19BrN2O3/c1-2-16(23)21-8-7-15(22)17(21)18(24)20-14-6-4-11-9-13(19)5-3-12(11)10-14/h3-6,9-10,15,17,22H,2,7-8H2,1H3,(H,20,24)/t15-,17+/m1/s1

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InChIKey

InChI 1.03MFZHXIHGHGFXNJ-WBVHZDCISA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R)-N-(6-bromonaphthalen-2-yl)-3-hydroxy-1-propanoyl-L-prolinamide
OpenEye OEToolkits 2.0.6(2~{S},3~{R})-~{N}-(6-bromanylnaphthalen-2-yl)-3-oxidanyl-1-propanoyl-pyrrolidine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-6ark:
Crystal Structure of compound 10 covalently bound to K-Ras G12C

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