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- ChemComp-L00: (2R)-2-(5-{3-chloro-6-((2-methoxyethyl){[(1S,2S)-2-methylcyclopro... -

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Basic information

EntryDatabase: PDB chemical components / ID: L00
NameName: (2R)-2-(5-{3-chloro-6-((2-methoxyethyl){[(1S,2S)-2-methylcyclopropyl]methyl}amino)-2-[methyl(methylsulfonyl)amino]pyrid
Synonyms: N-(4-{5-[(1R)-1-AMINO-1-METHYL-2-PHENYLETHYL]-1,3,4-OXADIAZOL-2-YL}-3-CHLORO-6-[(2-METHOXYETHYL){[(1S,2S)-2-METHYLCYCLO

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Chemical information

Composition
Formula: C26H35ClN6O4S / Number of atoms: 73 / Formula weight: 563.112 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: L00 / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentNov 10, 2006
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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

ACDLabs 10.04O=S(=O)(N(c2nc(N(CC1CC1C)CCOC)cc(c2Cl)c3nnc(o3)C(N)(C)Cc4ccccc4)C)C
CACTVS 3.341COCCN(C[CH]1C[CH]1C)c2cc(c(Cl)c(n2)N(C)[S](C)(=O)=O)c3oc(nn3)[C](C)(N)Cc4ccccc4
OpenEye OEToolkits 1.5.0CC1CC1CN(CCOC)c2cc(c(c(n2)N(C)S(=O)(=O)C)Cl)c3nnc(o3)C(C)(Cc4ccccc4)N

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SMILES CANONICAL

CACTVS 3.341COCCN(C[C@H]1C[C@@H]1C)c2cc(c(Cl)c(n2)N(C)[S](C)(=O)=O)c3oc(nn3)[C@](C)(N)Cc4ccccc4
OpenEye OEToolkits 1.5.0C[C@H]1C[C@@H]1CN(CCOC)c2cc(c(c(n2)[N@](C)S(=O)(=O)C)Cl)c3nnc(o3)[C@@](C)(Cc4ccccc4)N

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InChI

InChI 1.03InChI=1S/C26H35ClN6O4S/c1-17-13-19(17)16-33(11-12-36-4)21-14-20(22(27)23(29-21)32(3)38(5,34)35)24-30-31-25(37-24)26(2,28)15-18-9-7-6-8-10-18/h6-10,14,17,19H,11-13,15-16,28H2,1-5H3/t17-,19+,26+/m0/s1

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InChIKey

InChI 1.03NIFMMESJJLKLHP-BNJIMDBKSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-(4-{5-[(1R)-1-amino-1-methyl-2-phenylethyl]-1,3,4-oxadiazol-2-yl}-3-chloro-6-[(2-methoxyethyl){[(1S,2S)-2-methylcyclopropyl]methyl}amino]pyridin-2-yl)-N-methylmethanesulfonamide
OpenEye OEToolkits 1.5.0N-[4-[5-[(2R)-2-amino-1-phenyl-propan-2-yl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]pyridin-2-yl]-N-methyl-methanesulfonamide

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Crystal structure of Human Bace-1 bound to inhibitor

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