BioLiP

PDB

BioLiP

PDB CCD ID:

1N5

Number of entries in BioLiP:

Chemical formula:

C7 H14 O5

InChI:

InChI=1S/C7H14O5/c8-3-1-2-5(9)4-6(10)7(11)12/h5-6,8-10H,1-4H2,(H,11,12)/t5-,6+/m0/s1

InChIKey:

UZWBQTOHZVUOKI-NTSWFWBYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	OCCC[C@H](O)C[C@@H](O)C(O)=O
OpenEye OEToolkits 1.5.0	C(CC(CC(C(=O)O)O)O)CO
CACTVS 3.341	OCCC[CH](O)C[CH](O)C(O)=O
OpenEye OEToolkits 1.5.0	C(C[C@@H](C[C@H](C(=O)O)O)O)CO
ACDLabs 10.04	O=C(O)C(O)CC(O)CCCO

Name:

(2R,4S)-2,4,7-trihydroxyheptanoic acid

ZINC:

ZINC000058631566

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).