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- ChemComp-B2U: N-[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzop... -

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Basic information

EntryDatabase: PDB chemical components / ID: B2U
NameName: N-[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carbonyl]-D-phenylalanine

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Chemical information

Composition
Formula: C20H18ClNO6 / Number of atoms: 46 / Formula weight: 403.813 / Formal charge: 0
Others

6j2w

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B2U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6J2W
History
Create componentJan 9, 2019
Initial releaseFeb 27, 2019
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 12.01c1ccccc1CC(C(O)=O)NC(=O)c3cc(Cl)c2CC(C)OC(c2c3O)=O
CACTVS 3.385C[CH]1Cc2c(Cl)cc(c(O)c2C(=O)O1)C(=O)N[CH](Cc3ccccc3)C(O)=O
OpenEye OEToolkits 2.0.6CC1Cc2c(cc(c(c2C(=O)O1)O)C(=O)NC(Cc3ccccc3)C(=O)O)Cl

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1Cc2c(Cl)cc(c(O)c2C(=O)O1)C(=O)N[C@H](Cc3ccccc3)C(O)=O
OpenEye OEToolkits 2.0.6C[C@@H]1Cc2c(cc(c(c2C(=O)O1)O)C(=O)N[C@H](Cc3ccccc3)C(=O)O)Cl

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InChI

InChI 1.03InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/t10-,15-/m1/s1

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InChIKey

InChI 1.03RWQKHEORZBHNRI-MEBBXXQBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carbonyl]-D-phenylalanine
OpenEye OEToolkits 2.0.6(2~{R})-2-[[(3~{R})-5-chloranyl-3-methyl-8-oxidanyl-1-oxidanylidene-3,4-dihydroisochromen-7-yl]carbonylamino]-3-phenyl-propanoic acid

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PDB entries

Showing all 1 items

PDB-6j2w:
The structure of OBA3-OTA complex

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