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- ChemComp-DPS: 3-(1H-INDOL-3-YL)-2-[4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLA... -

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Basic information

EntryDatabase: PDB chemical components / ID: DPS
NameName: 3-(1H-indol-3-yl)-2-[4-(4-phenyl-piperidin-1-yl)-benzenesulfonylamino]-propionic acid

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Chemical information

Composition
Formula: C28H29N3O4S / Number of atoms: 65 / Formula weight: 503.613 / Formal charge: 0
Others

1caq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DPS / Model coordinates PDB-ID: 1CAQ
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEMBL / DrugBank / Nikkaji / PubChem / 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(NS(=O)(=O)c1ccc(cc1)N3CCC(c2ccccc2)CC3)Cc5c4ccccc4nc5
CACTVS 3.341OC(=O)[CH](Cc1c[nH]c2ccccc12)N[S](=O)(=O)c3ccc(cc3)N4CCC(CC4)c5ccccc5
OpenEye OEToolkits 1.5.0c1ccc(cc1)C2CCN(CC2)c3ccc(cc3)S(=O)(=O)NC(Cc4c[nH]c5c4cccc5)C(=O)O

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SMILES CANONICAL

CACTVS 3.341OC(=O)[C@H](Cc1c[nH]c2ccccc12)N[S](=O)(=O)c3ccc(cc3)N4CCC(CC4)c5ccccc5
OpenEye OEToolkits 1.5.0c1ccc(cc1)C2CCN(CC2)c3ccc(cc3)S(=O)(=O)N[C@@H](Cc4c[nH]c5c4cccc5)C(=O)O

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InChI

InChI 1.03InChI=1S/C28H29N3O4S/c32-28(33)27(18-22-19-29-26-9-5-4-8-25(22)26)30-36(34,35)24-12-10-23(11-13-24)31-16-14-21(15-17-31)20-6-2-1-3-7-20/h1-13,19,21,27,29-30H,14-18H2,(H,32,33)/t27-/m0/s1

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InChIKey

InChI 1.03ULOTXPTWJAUGGE-MHZLTWQESA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{[4-(4-phenylpiperidin-1-yl)phenyl]sulfonyl}-L-tryptophan
OpenEye OEToolkits 1.5.0(2S)-3-(1H-indol-3-yl)-2-[[4-(4-phenylpiperidin-1-yl)phenyl]sulfonylamino]propanoic acid

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PDB entries

Showing all 2 items

PDB-1caq:
X-RAY STRUCTURE OF HUMAN STROMELYSIN CATALYTIC DOMAIN COMPLEXES WITH NON-PEPTIDE INHIBITORS: IMPLICATION FOR INHIBITOR SELECTIVITY

PDB-1ciz:
X-RAY STRUCTURE OF HUMAN STROMELYSIN CATALYTIC DOMAIN COMPLEXES WITH NON-PEPTIDE INHIBITORS: IMPLICATION FOR INHIBITOR SELECTIVITY

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