SEQ2FUN

BioLiP

PDB CCD ID: BA6
Number of entries in BioLiP: 1
Chemical formula: C7 H16 O3
InChI: InChI=1S/C7H16O3/c8-5-3-1-2-4-7(10)6-9/h7-10H,1-6H2/t7-/m0/s1
InChIKey: CTRCJSPDRXFNNN-ZETCQYMHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C(CCC(CO)O)CCO
OpenEye OEToolkits 2.0.6C(CC[C@@H](CO)O)CCO
CACTVS 3.385OCCCCC[CH](O)CO
ACDLabs 12.01OCCCCCC(O)CO
CACTVS 3.385OCCCCC[C@H](O)CO
Name:(2S)-heptane-1,2,7-triol
ZINC: ZINC000002386045

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).