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- ChemComp-418: 2-{4-[2-(S)-ALLYLOXYCARBONYLAMINO-3-{4-[(2-CARBOXY-PHENYL)-OXALYL... -

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Basic information

EntryDatabase: PDB chemical components / ID: 418
NameName: 2-{4-[2-(S)-allyloxycarbonylamino-3-{4-[(2-carboxy-phenyl)-oxalyl-amino]-phenyl}-propionylamino]-butoxy}-6-hydroxy-benz
Synonyms: COMPOUND 6; N-(ALLYLOXYCARBONYL)-4-[N-(CARBOXY-FORMYL)-2-(BENZOIC

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Chemical information

Composition
Formula: C34H35N3O12 / Number of atoms: 84 / Formula weight: 677.655 / Formal charge: 0
Others

1ph0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 418 / Model coordinates PDB-ID: 1PH0
History
Create componentJun 5, 2003
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / PubChem / PubChem_TPharma / SureChEMBL / 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 10.04O=C(O)c1ccccc1N(C(=O)C(=O)O)c2ccc(cc2)CC(NC(=O)OC/C=C)C(=O)NCCCCOc3cccc(O)c3C(=O)OC
CACTVS 3.341COC(=O)c1c(O)cccc1OCCCCNC(=O)[CH](Cc2ccc(cc2)N(C(=O)C(O)=O)c3ccccc3C(O)=O)NC(=O)OCC=C
OpenEye OEToolkits 1.5.0COC(=O)c1c(cccc1OCCCCNC(=O)C(Cc2ccc(cc2)N(c3ccccc3C(=O)O)C(=O)C(=O)O)NC(=O)OCC=C)O

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SMILES CANONICAL

CACTVS 3.341COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc2ccc(cc2)N(C(=O)C(O)=O)c3ccccc3C(O)=O)NC(=O)OCC=C
OpenEye OEToolkits 1.5.0COC(=O)c1c(cccc1OCCCCNC(=O)[C@H](Cc2ccc(cc2)N(c3ccccc3C(=O)O)C(=O)C(=O)O)NC(=O)OCC=C)O

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InChI

InChI 1.03InChI=1S/C34H35N3O12/c1-3-18-49-34(46)36-24(29(39)35-17-6-7-19-48-27-12-8-11-26(38)28(27)33(45)47-2)20-21-13-15-22(16-14-21)37(30(40)32(43)44)25-10-5-4-9-23(25)31(41)42/h3-5,8-16,24,38H,1,6-7,17-20H2,2H3,(H,35,39)(H,36,46)(H,41,42)(H,43,44)/t24-/m0/s1

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InChIKey

InChI 1.03JTJBRKLISQICDU-DEOSSOPVSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-[(carboxycarbonyl){4-[(2S)-3-({4-[3-hydroxy-2-(methoxycarbonyl)phenoxy]butyl}amino)-3-oxo-2-{[(prop-2-en-1-yloxy)carbonyl]amino}propyl]phenyl}amino]benzoic acid
OpenEye OEToolkits 1.5.02-[carboxycarbonyl-[4-[(2S)-3-[4-(3-hydroxy-2-methoxycarbonyl-phenoxy)butylamino]-3-oxo-2-(prop-2-enoxycarbonylamino)propyl]phenyl]amino]benzoic acid

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PDB entries

Showing all 1 items

PDB-1ph0:
Non-carboxylic Acid-Containing Inhibitor of PTP1B Targeting the Second Phosphotyrosine Site

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