SEQ2FUN

BioLiP

PDB CCD ID: MIC
Number of entries in BioLiP: 2
Chemical formula: C7 H10 O7
InChI: InChI=1S/C7H10O7/c1-7(14,6(12)13)3(5(10)11)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t3-,7-/m1/s1
InChIKey: HHKPKXCSHMJWCF-WVBDSBKLSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(O)C(O)(C)C(C(=O)O)CC(=O)O
OpenEye OEToolkits 1.5.0CC(C(CC(=O)O)C(=O)O)(C(=O)O)O
CACTVS 3.341C[C@@](O)([C@H](CC(O)=O)C(O)=O)C(O)=O
CACTVS 3.341C[C](O)([CH](CC(O)=O)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0C[C@@]([C@H](CC(=O)O)C(=O)O)(C(=O)O)O
Name:ALPHA-METHYLISOCITRIC ACID
DrugBank: DB04072
ZINC: ZINC000000902108
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).