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BioLiP

PDB CCD ID: HCA
Number of entries in BioLiP: 0
Chemical formula: C7 H10 O7
InChI: InChI=1S/C7H10O7/c8-4(9)1-2-7(14,6(12)13)3-5(10)11/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13)/t7-/m1/s1
InChIKey: XKJVEVRQMLKSMO-SSDOTTSWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OC(=O)CC[C@@](O)(CC(O)=O)C(O)=O
ACDLabs 10.04O=C(O)CC(O)(C(=O)O)CCC(=O)O
CACTVS 3.341OC(=O)CC[C](O)(CC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0C(CC(CC(=O)O)(C(=O)O)O)C(=O)O
OpenEye OEToolkits 1.5.0C(C[C@@](CC(=O)O)(C(=O)O)O)C(=O)O
Name:3-HYDROXY-3-CARBOXY-ADIPIC ACID
ZINC: ZINC000001532902
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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