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- ChemComp-INZ: 2-{4-[(2S)-2-[({[(1S)-1-CARBOXY-2-PHENYLETHYL]AMINO}CARBONYL)AMIN... -

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Basic information

EntryDatabase: PDB chemical components / ID: INZ
NameName: 2-{4-[(2S)-2-[({[(1S)-1-carboxy-2-phenylethyl]amino}carbonyl)amino]-3-oxo-3-(pentylamino)propyl]phenoxy}malonic acid

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Chemical information

Composition
Formula: C27H33N3O9 / Number of atoms: 72 / Formula weight: 543.566 / Formal charge: 0
Others

1g7f

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: INZ / Model coordinates PDB-ID: 1G7F
History
Create componentNov 22, 2000
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / 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)C(NC(=O)NC(C(=O)NCCCCC)Cc1ccc(OC(C(=O)O)C(=O)O)cc1)Cc2ccccc2
CACTVS 3.341CCCCCNC(=O)[CH](Cc1ccc(OC(C(O)=O)C(O)=O)cc1)NC(=O)N[CH](Cc2ccccc2)C(O)=O
OpenEye OEToolkits 1.5.0CCCCCNC(=O)C(Cc1ccc(cc1)OC(C(=O)O)C(=O)O)NC(=O)NC(Cc2ccccc2)C(=O)O

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SMILES CANONICAL

CACTVS 3.341CCCCCNC(=O)[C@H](Cc1ccc(OC(C(O)=O)C(O)=O)cc1)NC(=O)N[C@@H](Cc2ccccc2)C(O)=O
OpenEye OEToolkits 1.5.0CCCCCNC(=O)[C@H](Cc1ccc(cc1)OC(C(=O)O)C(=O)O)NC(=O)N[C@@H](Cc2ccccc2)C(=O)O

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InChI

InChI 1.03InChI=1S/C27H33N3O9/c1-2-3-7-14-28-23(31)20(15-18-10-12-19(13-11-18)39-22(25(34)35)26(36)37)29-27(38)30-21(24(32)33)16-17-8-5-4-6-9-17/h4-6,8-13,20-22H,2-3,7,14-16H2,1H3,(H,28,31)(H,32,33)(H,34,35)(H,36,37)(H2,29,30,38)/t20-,21-/m0/s1

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InChIKey

InChI 1.03BKONADSQADEJJP-SFTDATJTSA-N

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SYSTEMATIC NAME

ACDLabs 10.04{4-[(2S)-2-({[(1S)-1-carboxy-2-phenylethyl]carbamoyl}amino)-3-oxo-3-(pentylamino)propyl]phenoxy}propanedioic acid
OpenEye OEToolkits 1.5.02-[4-[(2S)-2-[[(2S)-1-hydroxy-1-oxo-3-phenyl-propan-2-yl]carbamoylamino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid

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PDB entries

Showing all 1 items

PDB-1g7f:
HUMAN PTP1B CATALYTIC DOMAIN COMPLEXED WITH PNU177496

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