SEQ2FUN

BioLiP

PDB CCD ID: HT3
Number of entries in BioLiP: 0
Chemical formula: C7 H16 O3
InChI: InChI=1S/C7H16O3/c1-2-3-4-6(9)7(10)5-8/h6-10H,2-5H2,1H3/t6-,7+/m0/s1
InChIKey: HXYCHJFUBNTKQR-NKWVEPMBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCCC[C@H](O)[C@H](O)CO
OpenEye OEToolkits 1.7.0CCCC[C@@H]([C@@H](CO)O)O
CACTVS 3.370CCCC[CH](O)[CH](O)CO
ACDLabs 12.01OC(CCCC)C(O)CO
OpenEye OEToolkits 1.7.0CCCCC(C(CO)O)O
Name:(2R,3S)-heptane-1,2,3-triol
ZINC: ZINC000004261945
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).