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BioLiP

PDB CCD ID: 12G
Number of entries in BioLiP: 2
Chemical formula: C25 H17 Cl2 N O5
InChI: InChI=1S/C25H17Cl2NO5/c26-18-7-3-1-5-16(18)22-21(23(31)17-6-2-4-8-19(17)27)24(32)25(33)28(22)15-11-9-14(10-12-15)13-20(29)30/h1-12,22,32H,13H2,(H,29,30)/t22-/m0/s1
InChIKey: PDDRNBYLNRVKJE-QFIPXVFZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370OC(=O)Cc1ccc(cc1)N2[C@@H](c3ccccc3Cl)C(=C(O)C2=O)C(=O)c4ccccc4Cl
OpenEye OEToolkits 1.7.6c1ccc(c(c1)[C@H]2C(=C(C(=O)N2c3ccc(cc3)CC(=O)O)O)C(=O)c4ccccc4Cl)Cl
OpenEye OEToolkits 1.7.6c1ccc(c(c1)C2C(=C(C(=O)N2c3ccc(cc3)CC(=O)O)O)C(=O)c4ccccc4Cl)Cl
CACTVS 3.370OC(=O)Cc1ccc(cc1)N2[CH](c3ccccc3Cl)C(=C(O)C2=O)C(=O)c4ccccc4Cl
ACDLabs 12.01Clc1ccccc1C(=O)C3=C(O)C(=O)N(c2ccc(cc2)CC(=O)O)C3c4ccccc4Cl
Name:{4-[(2R)-3-(2-chlorobenzoyl)-2-(2-chlorophenyl)-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]phenyl}acetic acid
ZINC: ZINC000013194577
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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