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- ChemComp-0IH: (2R)-2-[[2-(5-chloranylthiophen-2-yl)-4-oxidanylidene-6-[2-(1H-1,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0IH
NameName: (2R)-2-[[2-(5-chloranylthiophen-2-yl)-4-oxidanylidene-6-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]quinazolin-3-yl]methyl]-3-(4-chlorophenyl)propanoic acid

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Chemical information

Composition
Formula: C29H20Cl2N6O3S / Number of atoms: 61 / Formula weight: 603.478 / Formal charge: 0
Others

8gyd

Type: non-polymer / PDB classification: HETAIN / Three letter code: 0IH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8GYD
History
Create componentOct 3, 2022
Initial releaseAug 23, 2023
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385OC(=O)[CH](CN1C(=O)c2cc(ccc2N=C1c3sc(Cl)cc3)c4ccccc4c5[nH]nnn5)Cc6ccc(Cl)cc6
OpenEye OEToolkits 2.0.7c1ccc(c(c1)c2ccc3c(c2)C(=O)N(C(=N3)c4ccc(s4)Cl)CC(Cc5ccc(cc5)Cl)C(=O)O)c6[nH]nnn6

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SMILES CANONICAL

CACTVS 3.385OC(=O)[C@@H](CN1C(=O)c2cc(ccc2N=C1c3sc(Cl)cc3)c4ccccc4c5[nH]nnn5)Cc6ccc(Cl)cc6
OpenEye OEToolkits 2.0.7c1ccc(c(c1)c2ccc3c(c2)C(=O)N(C(=N3)c4ccc(s4)Cl)C[C@@H](Cc5ccc(cc5)Cl)C(=O)O)c6[nH]nnn6

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InChI

InChI 1.06InChI=1S/C29H20Cl2N6O3S/c30-19-8-5-16(6-9-19)13-18(29(39)40)15-37-27(24-11-12-25(31)41-24)32-23-10-7-17(14-22(23)28(37)38)20-3-1-2-4-21(20)26-33-35-36-34-26/h1-12,14,18H,13,15H2,(H,39,40)(H,33,34,35,36)/t18-/m1/s1

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InChIKey

InChI 1.06QEUYHIXZYKDJGM-GOSISDBHSA-N

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PDB entries

Showing all 1 items

PDB-8gyd:
Structure of Schistosoma japonicum Glutathione S-transferase bound with the ligand complex of 16

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