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- ChemComp-438: 2-[(6-{[3'-(aminomethyl)biphenyl-3-yl]oxy}-4-[(3R)-3-(dimethylami... -

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Basic information

EntryDatabase: PDB chemical components / ID: 438
NameName: 2-[(6-{[3'-(aminomethyl)biphenyl-3-yl]oxy}-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3,5-difluoropyridin-2-yl)oxy]-4-(dimethylamino)benzoic acid

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Chemical information

Composition
Formula: C33H35F2N5O4 / Number of atoms: 79 / Formula weight: 603.659 / Formal charge: 0
Others

3ig6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 438 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3IG6
History
Create componentAug 10, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 11.02O=C(O)c5ccc(N(C)C)cc5Oc3nc(Oc2cc(c1cccc(c1)CN)ccc2)c(F)c(c3F)N4CCC(N(C)C)C4
CACTVS 3.352CN(C)[CH]1CCN(C1)c2c(F)c(Oc3cccc(c3)c4cccc(CN)c4)nc(Oc5cc(ccc5C(O)=O)N(C)C)c2F
OpenEye OEToolkits 1.7.0CN(C)c1ccc(c(c1)Oc2c(c(c(c(n2)Oc3cccc(c3)c4cccc(c4)CN)F)N5CCC(C5)N(C)C)F)C(=O)O

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SMILES CANONICAL

CACTVS 3.352CN(C)[C@@H]1CCN(C1)c2c(F)c(Oc3cccc(c3)c4cccc(CN)c4)nc(Oc5cc(ccc5C(O)=O)N(C)C)c2F
OpenEye OEToolkits 1.7.0CN(C)c1ccc(c(c1)Oc2c(c(c(c(n2)Oc3cccc(c3)c4cccc(c4)CN)F)N5CC[C@H](C5)N(C)C)F)C(=O)O

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InChI

InChI 1.03InChI=1S/C33H35F2N5O4/c1-38(2)23-11-12-26(33(41)42)27(17-23)44-32-29(35)30(40-14-13-24(19-40)39(3)4)28(34)31(37-32)43-25-10-6-9-22(16-25)21-8-5-7-20(15-21)18-36/h5-12,15-17,24H,13-14,18-19,36H2,1-4H3,(H,41,42)/t24-/m1/s1

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InChIKey

InChI 1.03WIFBOPRNBMRLLS-XMMPIXPASA-N

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SYSTEMATIC NAME

ACDLabs 11.022-[(6-{[3'-(aminomethyl)biphenyl-3-yl]oxy}-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3,5-difluoropyridin-2-yl)oxy]-4-(dimethylamino)benzoic acid
OpenEye OEToolkits 1.6.12-[6-[3-[3-(aminomethyl)phenyl]phenoxy]-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3,5-difluoro-pyridin-2-yl]oxy-4-(dimethylamino)benzoic acid

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PDB entries

Showing all 1 items

PDB-3ig6:
Low molecular weigth human Urokinase type Plasminogen activator 2-[6-(3'-Aminomethyl-biphenyl-3-yloxy)-4-(3-dimethylamino-pyrrolidin-1-yl)-3,5-difluoro-pyridin-2-yloxy]-4-dimethylamino-benzoic acid complex

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