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BioLiP

PDB CCD ID: D1Y
Number of entries in BioLiP: 1
Chemical formula: C10 H7 Cl O5
InChI: InChI=1S/C10H7ClO5/c11-7-3-5(12)1-2-6(7)8(13)4-9(14)10(15)16/h1-4,12,14H,(H,15,16)/b9-4-
InChIKey: QDJYOKDLEHRLRV-WTKPLQERSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1cc(O)cc(c1C([C@H]=C(C(O)=O)O)=O)Cl
CACTVS 3.385Oc1ccc(c(Cl)c1)C(=O)/C=C(O)/C(O)=O
OpenEye OEToolkits 2.0.6c1cc(c(cc1O)Cl)C(=O)C=C(C(=O)O)O
CACTVS 3.385Oc1ccc(c(Cl)c1)C(=O)C=C(O)C(O)=O
Name:(2Z)-4-(2-chloro-4-hydroxyphenyl)-2-hydroxy-4-oxobut-2-enoic 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).
  • 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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