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- ChemComp-WK9: (1R,2S)-2-{[(2M)-4'-(methoxycarbonyl)-4,5-dihydro-2'H,3H-[2,3'-bi... -

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Basic information

EntryDatabase: PDB chemical components / ID: WK9
NameName: (1R,2S)-2-{[(2M)-4'-(methoxycarbonyl)-4,5-dihydro-2'H,3H-[2,3'-bi-1lambda~4~-thiophen]-5'-yl]carbamoyl}cyclohexane-1-carboxylic acid

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Chemical information

Composition
Formula: C18H25NO5S2 / Number of atoms: 51 / Formula weight: 399.525 / Formal charge: 0
Others

7g0f

Type: non-polymer / PDB classification: HETAIN / Three letter code: WK9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7G0F
History
Create componentMay 15, 2023
Initial releaseJun 14, 2023
External linksUniChem / ChemSpider / 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 12.01O=C(O)C1CCCCC1C(=O)NC1=SCC(C2=SCCC2)=C1C(=O)OC
CACTVS 3.385COC(=O)C1=C(C[SH]=C1NC(=O)[CH]2CCCC[CH]2C(O)=O)C3=[SH]CCC3
OpenEye OEToolkits 2.0.7COC(=O)C1=C(CS=C1NC(=O)C2CCCCC2C(=O)O)C3=SCCC3

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SMILES CANONICAL

CACTVS 3.385COC(=O)C1=C(C[SH]=C1NC(=O)[C@H]2CCCC[C@H]2C(O)=O)C3=[SH]CCC3
OpenEye OEToolkits 2.0.7COC(=O)C1=C(CS=C1NC(=O)[C@H]2CCCC[C@H]2C(=O)O)C3=SCCC3

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InChI

InChI 1.06InChI=1S/C18H25NO5S2/c1-24-18(23)14-12(13-7-4-8-25-13)9-26-16(14)19-15(20)10-5-2-3-6-11(10)17(21)22/h10-11,25-26H,2-9H2,1H3,(H,19,20)(H,21,22)/t10-,11+/m0/s1

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InChIKey

InChI 1.06HVVXCXSHYYKYKR-WDEREUQCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,2S)-2-{[(2M)-4'-(methoxycarbonyl)-4,5-dihydro-2'H,3H-[2,3'-bi-1lambda~4~-thiophen]-5'-yl]carbamoyl}cyclohexane-1-carboxylic acid
OpenEye OEToolkits 2.0.7(1~{R},2~{S})-2-[[3-(3,4-dihydro-2~{H}-thiophen-5-yl)-4-methoxycarbonyl-2~{H}-thiophen-5-yl]carbamoyl]cyclohexane-1-carboxylic acid

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PDB entries

Showing all 1 items

PDB-7g0f:
Crystal Structure of human FABP4 in complex with 6-[(3-methoxycarbonyl-4-thiophen-2-ylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid, i.e. SMILES C1(=C(NC(=O)[C@H]2[C@@H](C(=O)O)CC=CC2)SC=C1C1=CC=CS1)C(=O)OC with IC50=1.1 microM

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