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- ChemComp-D2U: (2~{S})-2-[[(2~{R})-2-[(3,5-dimethylphenyl)carbonyl-methyl-amino]... -

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Basic information

EntryDatabase: PDB chemical components / ID: D2U
NameName: (2~{S})-2-[[(2~{R})-2-[(3,5-dimethylphenyl)carbonyl-methyl-amino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1~{H}-indol-3-yl)propanoic acid

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Chemical information

Composition
Formula: C36H35N3O4 / Number of atoms: 78 / Formula weight: 573.681 / Formal charge: 0
Others

6k1q

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D2U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6K1Q
History
Create componentJun 7, 2019
Initial releaseJul 17, 2019
External linksUniChem / ChemSpider / BindingDB / CompTox / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / 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

CACTVS 3.385CN([CH](Cc1ccc(cc1)c2ccccc2)C(=O)N[CH](Cc3c[nH]c4ccccc34)C(O)=O)C(=O)c5cc(C)cc(C)c5
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1)C(=O)N(C)C(Cc2ccc(cc2)c3ccccc3)C(=O)NC(Cc4c[nH]c5c4cccc5)C(=O)O)C

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SMILES CANONICAL

CACTVS 3.385CN([C@H](Cc1ccc(cc1)c2ccccc2)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(O)=O)C(=O)c5cc(C)cc(C)c5
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1)C(=O)N(C)[C@H](Cc2ccc(cc2)c3ccccc3)C(=O)N[C@@H](Cc4c[nH]c5c4cccc5)C(=O)O)C

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InChI

InChI 1.03InChI=1S/C36H35N3O4/c1-23-17-24(2)19-28(18-23)35(41)39(3)33(20-25-13-15-27(16-14-25)26-9-5-4-6-10-26)34(40)38-32(36(42)43)21-29-22-37-31-12-8-7-11-30(29)31/h4-19,22,32-33,37H,20-21H2,1-3H3,(H,38,40)(H,42,43)/t32-,33+/m0/s1

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InChIKey

InChI 1.03UZDORQWMYRRLQV-JHOUSYSJSA-N

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PDB entries

Showing all 1 items

PDB-6k1q:
Human endothelin receptor type-B in complex with inverse agonist IRL2500

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