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BioLiP

PDB CCD ID: S7B
Number of entries in BioLiP: 1
Chemical formula: C12 H12 O4
InChI: InChI=1S/C12H12O4/c1-7-3-2-4-9(11(13)14)10(7)16-12(15)8-5-6-8/h2-4,8H,5-6H2,1H3,(H,13,14)
InChIKey: RHIRFUJRCDAPMZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cccc(c1OC(=O)C2CC2)C(=O)O
ACDLabs 10.04O=C(Oc1c(cccc1C(=O)O)C)C2CC2
CACTVS 3.341Cc1cccc(C(O)=O)c1OC(=O)C2CC2
Name:2-[(cyclopropylcarbonyl)oxy]-3-methylbenzoic acid
ZINC: ZINC000058649390
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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