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BioLiP

PDB CCD ID: MJF
Number of entries in BioLiP: 1
Chemical formula: C18 H15 Cl O5
InChI: InChI=1S/C18H15ClO5/c19-13-8-6-12(7-9-13)15(20)10-14(11-4-2-1-3-5-11)16(17(21)22)18(23)24/h1-9,14,16H,10H2,(H,21,22)(H,23,24)/t14-/m0/s1
InChIKey: XOOQYQRTMFAOAP-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)C([C@@H](CC(=O)c1ccc(Cl)cc1)c2ccccc2)C(O)=O
OpenEye OEToolkits 1.9.2c1ccc(cc1)C(CC(=O)c2ccc(cc2)Cl)C(C(=O)O)C(=O)O
CACTVS 3.385OC(=O)C([CH](CC(=O)c1ccc(Cl)cc1)c2ccccc2)C(O)=O
OpenEye OEToolkits 1.9.2c1ccc(cc1)[C@H](CC(=O)c2ccc(cc2)Cl)C(C(=O)O)C(=O)O
ACDLabs 12.01O=C(c1ccc(Cl)cc1)CC(c2ccccc2)C(C(=O)O)C(=O)O
Name:[(1R)-3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]propanedioic acid
ZINC: ZINC000095573294
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)(download the PDF file).
  • 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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