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- ChemComp-D1Q: 4-{3-[(4-chlorophenyl)amino]-3-oxopropyl}-3-({[5-(propan-2-yl)-4,... -

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Basic information

EntryDatabase: PDB chemical components / ID: D1Q
NameName: 4-{3-[(4-chlorophenyl)amino]-3-oxopropyl}-3-({[5-(propan-2-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl]carbonyl}amino)benzoic acid

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Chemical information

Composition
Formula: C26H27ClN4O4S / Number of atoms: 63 / Formula weight: 527.035 / Formal charge: 0
Others

3tk5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D1Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3TK5
History
Create componentSep 27, 2011
Initial releaseAug 24, 2012
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01Clc1ccc(cc1)NC(=O)CCc2ccc(C(=O)O)cc2NC(=O)c3nc4c(s3)CN(CC4)C(C)C
CACTVS 3.370CC(C)N1CCc2nc(sc2C1)C(=O)Nc3cc(ccc3CCC(=O)Nc4ccc(Cl)cc4)C(O)=O
OpenEye OEToolkits 1.7.2CC(C)N1CCc2c(sc(n2)C(=O)Nc3cc(ccc3CCC(=O)Nc4ccc(cc4)Cl)C(=O)O)C1

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SMILES CANONICAL

CACTVS 3.370CC(C)N1CCc2nc(sc2C1)C(=O)Nc3cc(ccc3CCC(=O)Nc4ccc(Cl)cc4)C(O)=O
OpenEye OEToolkits 1.7.2CC(C)[N@@]1CCc2c(sc(n2)C(=O)Nc3cc(ccc3CCC(=O)Nc4ccc(cc4)Cl)C(=O)O)C1

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InChI

InChI 1.03InChI=1S/C26H27ClN4O4S/c1-15(2)31-12-11-20-22(14-31)36-25(30-20)24(33)29-21-13-17(26(34)35)4-3-16(21)5-10-23(32)28-19-8-6-18(27)7-9-19/h3-4,6-9,13,15H,5,10-12,14H2,1-2H3,(H,28,32)(H,29,33)(H,34,35)

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InChIKey

InChI 1.03FQNIFNHOEQFSHE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{3-[(4-chlorophenyl)amino]-3-oxopropyl}-3-({[5-(propan-2-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl]carbonyl}amino)benzoic acid
OpenEye OEToolkits 1.7.24-[3-[(4-chlorophenyl)amino]-3-oxidanylidene-propyl]-3-[[(5R)-5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbonylamino]benzoic acid

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PDB entries

Showing all 1 items

PDB-3tk5:
Factor Xa in complex with D102-4380

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