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- ChemComp-1WP: (3aR,7aR)-3a-[3-(5-chloropyridin-3-yl)phenyl]-3a,4,5,6,7,7a-hexah... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1WP
NameName: (3aR,7aR)-3a-[3-(5-chloropyridin-3-yl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine

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Chemical information

Composition
Formula: C18H18ClN3O / Number of atoms: 41 / Formula weight: 327.808 / Formal charge: 0
Others

4lc7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1WP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4LC7
History
Create componentJul 11, 2013
Initial releaseSep 18, 2013
External linksUniChem / ChemSpider / Nikkaji / PubChem / ZINC / 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 12.01Clc1cc(cnc1)c2cccc(c2)C34N=C(OC4CCCC3)N
CACTVS 3.385NC1=N[C]2(CCCC[CH]2O1)c3cccc(c3)c4cncc(Cl)c4
OpenEye OEToolkits 1.7.6c1cc(cc(c1)C23CCCCC2OC(=N3)N)c4cc(cnc4)Cl

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SMILES CANONICAL

CACTVS 3.385NC1=N[C@]2(CCCC[C@H]2O1)c3cccc(c3)c4cncc(Cl)c4
OpenEye OEToolkits 1.7.6c1cc(cc(c1)[C@]23CCCC[C@H]2OC(=N3)N)c4cc(cnc4)Cl

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InChI

InChI 1.03InChI=1S/C18H18ClN3O/c19-15-9-13(10-21-11-15)12-4-3-5-14(8-12)18-7-2-1-6-16(18)23-17(20)22-18/h3-5,8-11,16H,1-2,6-7H2,(H2,20,22)/t16-,18-/m1/s1

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InChIKey

InChI 1.03NVRCQOQFKIFZLP-SJLPKXTDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3aR,7aR)-3a-[3-(5-chloropyridin-3-yl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine
OpenEye OEToolkits 1.7.6(3aR,7aR)-3a-[3-(5-chloranylpyridin-3-yl)phenyl]-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-amine

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PDB entries

Showing all 1 items

PDB-4lc7:
Aminooxazoline inhibitor of BACE-1

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