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BioLiP

PDB CCD ID: L6J
Number of entries in BioLiP: 4
Chemical formula: C16 H18 O6
InChI: InChI=1S/C16H18O6/c1-22-12-8-3-2-5-11(12)14(17)10-7-4-6-9(10)13(15(18)19)16(20)21/h2-3,5,8-10,13H,4,6-7H2,1H3,(H,18,19)(H,20,21)/t9?,10-/m1/s1
InChIKey: KFADNUOGNGGPQM-QVDQXJPCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccccc1C(=O)C2CCCC2C(C(=O)O)C(=O)O
CACTVS 3.385COc1ccccc1C(=O)[C@@H]2CCC[C@H]2C(C(O)=O)C(O)=O
CACTVS 3.385COc1ccccc1C(=O)[CH]2CCC[CH]2C(C(O)=O)C(O)=O
ACDLabs 12.01C2(C(c1c(cccc1)OC)=O)CCCC2C(C(=O)O)C(=O)O
Name:[(1R,2R)-2-(2-methoxybenzene-1-carbonyl)cyclopentyl]propanedioic acid
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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