BioLiP

PDB

BioLiP

PDB CCD ID:

BA6

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 2.0.6	C(CCC(CO)O)CCO
OpenEye OEToolkits 2.0.6	C(CC[C@@H](CO)O)CCO
CACTVS 3.385	OCCCCC[CH](O)CO
ACDLabs 12.01	OCCCCCC(O)CO
CACTVS 3.385	OCCCCC[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).