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BioLiP

PDB CCD ID: 1D6
Number of entries in BioLiP: 2
Chemical formula: C27 H20 Cl N O7
InChI: InChI=1S/C27H20ClNO7/c1-14-3-2-4-16(9-14)24(32)22-23(17-11-19(28)26-20(12-17)35-13-36-26)29(27(34)25(22)33)18-7-5-15(6-8-18)10-21(30)31/h2-9,11-12,23,33H,10,13H2,1H3,(H,30,31)/t23-/m0/s1
InChIKey: UREMFAJAZZTMEH-QHCPKHFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3cc4c(c(c3)Cl)OCO4)c5ccc(cc5)CC(=O)O)O
CACTVS 3.370Cc1cccc(c1)C(=O)C2=C(O)C(=O)N([CH]2c3cc(Cl)c4OCOc4c3)c5ccc(CC(O)=O)cc5
CACTVS 3.370Cc1cccc(c1)C(=O)C2=C(O)C(=O)N([C@H]2c3cc(Cl)c4OCOc4c3)c5ccc(CC(O)=O)cc5
ACDLabs 12.01O=C(O)Cc1ccc(cc1)N5C(=O)C(O)=C(C(=O)c2cccc(c2)C)C5c3cc4OCOc4c(Cl)c3
OpenEye OEToolkits 1.7.6Cc1cccc(c1)C(=O)C2=C(C(=O)N([C@H]2c3cc4c(c(c3)Cl)OCO4)c5ccc(cc5)CC(=O)O)O
Name:{4-[(2S)-2-(7-chloro-1,3-benzodioxol-5-yl)-4-hydroxy-3-(3-methylbenzoyl)-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]phenyl}acetic acid
ZINC: ZINC000098207948
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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