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- ChemComp-180: 2-(S)-[N-(3-PYRIDYLSULFONYL)AMINO]-3-[[2-CARBONYL-5-[2-(PIPERIDIN... -

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Basic information

EntryDatabase: PDB chemical components / ID: 180
NameName: 2-(S)-[N-(3-pyridylsulfonyl)amino]-3-[[2-carbonyl-5-[2-(piperidin-4-yl)ethyl]-thieno[2,3-B]thiopheneyl]amino]-propionic acid
Synonyms: MERCK L739758

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Chemical information

Composition
Formula: C22H26N4O5S3 / Number of atoms: 60 / Formula weight: 522.661 / Formal charge: 0
Others

1ty7
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 180 / Model coordinates PDB-ID: 1TY7
History
Create componentJul 20, 2004
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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

ACDLabs 10.04O=S(=O)(c1cccnc1)NC(C(=O)O)CNC(=O)c2sc3sc(cc3c2)CCC4CCNCC4
CACTVS 3.341OC(=O)[CH](CNC(=O)c1sc2sc(CCC3CCNCC3)cc2c1)N[S](=O)(=O)c4cccnc4
OpenEye OEToolkits 1.5.0c1cc(cnc1)S(=O)(=O)NC(CNC(=O)c2cc3cc(sc3s2)CCC4CCNCC4)C(=O)O

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SMILES CANONICAL

CACTVS 3.341OC(=O)[C@@H](CNC(=O)c1sc2sc(CCC3CCNCC3)cc2c1)N[S](=O)(=O)c4cccnc4
OpenEye OEToolkits 1.5.0c1cc(cnc1)S(=O)(=O)N[C@H](CNC(=O)c2cc3cc(sc3s2)CCC4CCNCC4)C(=O)O

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InChI

InChI 1.03InChI=1S/C22H26N4O5S3/c27-20(25-13-18(21(28)29)26-34(30,31)17-2-1-7-24-12-17)19-11-15-10-16(32-22(15)33-19)4-3-14-5-8-23-9-6-14/h1-2,7,10-12,14,18,23,26H,3-6,8-9,13H2,(H,25,27)(H,28,29)/t18-/m1/s1

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InChIKey

InChI 1.03QDIFCBMBPLLNGR-GOSISDBHSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-({[5-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-2-yl]carbonyl}amino)-N-(pyridin-3-ylsulfonyl)-D-alanine
OpenEye OEToolkits 1.5.0(2R)-3-[[5-(2-piperidin-4-ylethyl)thieno[5,4-b]thiophen-2-yl]carbonylamino]-2-(pyridin-3-ylsulfonylamino)propanoic acid

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PDB entries

Showing all 1 items

PDB-2vc2:
Re-refinement of Integrin AlphaIIbBeta3 Headpiece Bound to Antagonist L-739758

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