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- ChemComp-P7F: (2~{R})-2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]am... -

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Basic information

EntryDatabase: PDB chemical components / ID: P7F
NameName: (2~{R})-2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]butanoic acid

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Chemical information

Composition
Formula: C28H30N2O6 / Number of atoms: 66 / Formula weight: 490.548 / Formal charge: 0
Others

6a7l
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: P7F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6A7L
History
Create componentJul 10, 2018
Initial releaseJan 15, 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

CACTVS 3.385CC[CH](Oc1cccc(CN(CCCOc2ccc(OC)cc2)c3oc4ccccc4n3)c1)C(O)=O
OpenEye OEToolkits 2.0.6CCC(C(=O)O)Oc1cccc(c1)CN(CCCOc2ccc(cc2)OC)c3nc4ccccc4o3

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SMILES CANONICAL

CACTVS 3.385CC[C@@H](Oc1cccc(CN(CCCOc2ccc(OC)cc2)c3oc4ccccc4n3)c1)C(O)=O
OpenEye OEToolkits 2.0.6CC[C@H](C(=O)O)Oc1cccc(c1)CN(CCCOc2ccc(cc2)OC)c3nc4ccccc4o3

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InChI

InChI 1.03InChI=1S/C28H30N2O6/c1-3-25(27(31)32)35-23-9-6-8-20(18-23)19-30(28-29-24-10-4-5-11-26(24)36-28)16-7-17-34-22-14-12-21(33-2)13-15-22/h4-6,8-15,18,25H,3,7,16-17,19H2,1-2H3,(H,31,32)/t25-/m1/s1

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InChIKey

InChI 1.03ZHKNLJLMDFQVHJ-RUZDIDTESA-N

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PDB entries

Showing all 7 items

6kaz

6kb4

6kb9

6l96

7bq2

7wgn

7wgq

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