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- ChemComp-941: 2-(4-{2-TERT-BUTOXYCARBONYLAMINO-2-[4-(3-HYDROXY-2-METHOXYCARBONY... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 941
NameName: 2-(4-{2-tert-butoxycarbonylamino-2-[4-(3-hydroxy-2-methoxycarbonyl-phenoxy)-butylcarbamoyl]-ethyl}-phenoxy)-malonic acid
Synonyms: COMPOUND 15

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Chemical information

Composition
Formula: C29H36N2O12 / Number of atoms: 79 / Formula weight: 604.602 / Formal charge: 0
Others

1pyn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 941 / Model coordinates PDB-ID: 1PYN
History
Create componentJul 22, 2003
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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 10.04O=C(O)C(Oc1ccc(cc1)CC(NC(=O)OC(C)(C)C)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)C(=O)O
CACTVS 3.341COC(=O)c1c(O)cccc1OCCCCNC(=O)[CH](Cc2ccc(OC(C(O)=O)C(O)=O)cc2)NC(=O)OC(C)(C)C
OpenEye OEToolkits 1.5.0CC(C)(C)OC(=O)NC(Cc1ccc(cc1)OC(C(=O)O)C(=O)O)C(=O)NCCCCOc2cccc(c2C(=O)OC)O

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SMILES CANONICAL

CACTVS 3.341COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc2ccc(OC(C(O)=O)C(O)=O)cc2)NC(=O)OC(C)(C)C
OpenEye OEToolkits 1.5.0CC(C)(C)OC(=O)N[C@@H](Cc1ccc(cc1)OC(C(=O)O)C(=O)O)C(=O)NCCCCOc2cccc(c2C(=O)OC)O

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InChI

InChI 1.03InChI=1S/C29H36N2O12/c1-29(2,3)43-28(39)31-19(16-17-10-12-18(13-11-17)42-23(25(34)35)26(36)37)24(33)30-14-5-6-15-41-21-9-7-8-20(32)22(21)27(38)40-4/h7-13,19,23,32H,5-6,14-16H2,1-4H3,(H,30,33)(H,31,39)(H,34,35)(H,36,37)/t19-/m0/s1

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InChIKey

InChI 1.03GFLFMVSYYFLPFQ-IBGZPJMESA-N

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SYSTEMATIC NAME

ACDLabs 10.04{4-[(2S)-2-[(tert-butoxycarbonyl)amino]-3-({4-[3-hydroxy-2-(methoxycarbonyl)phenoxy]butyl}amino)-3-oxopropyl]phenoxy}propanedioic acid
OpenEye OEToolkits 1.5.02-[4-[(2S)-3-[4-(3-hydroxy-2-methoxycarbonyl-phenoxy)butylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-propyl]phenoxy]propanedioic acid

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PDB entries

Showing all 1 items

PDB-1pyn:
DUAL-SITE POTENT, SELECTIVE PROTEIN TYROSINE PHOSPHATASE 1B INHIBITOR USING A LINKED FRAGMENT STRATEGY AND A MALONATE HEAD ON THE FIRST SITE

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