SEQ2FUN

BioLiP

PDB CCD ID: HTO
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-/m1/s1
InChIKey: HXYCHJFUBNTKQR-RNFRBKRXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCC[C@H]([C@@H](CO)O)O
CACTVS 3.341CCCC[C@@H](O)[C@H](O)CO
CACTVS 3.341CCCC[CH](O)[CH](O)CO
ACDLabs 10.04OC(CCCC)C(O)CO
OpenEye OEToolkits 1.5.0CCCCC(C(CO)O)O
Name:HEPTANE-1,2,3-TRIOL
DrugBank: DB04079
ZINC: ZINC000002043148
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).