BioLiP

PDB

BioLiP

PDB CCD ID:

HHD

Number of entries in BioLiP:

Chemical formula:

C7 H12 O5

InChI:

InChI=1S/C7H12O5/c8-5(4-7(11)12)2-1-3-6(9)10/h5,8H,1-4H2,(H,9,10)(H,11,12)/t5-/m0/s1

InChIKey:

LUQDBMUJZYJYMT-YFKPBYRVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[CH](CCCC(O)=O)CC(O)=O
OpenEye OEToolkits 1.7.6	C(CC(CC(=O)O)O)CC(=O)O
ACDLabs 12.01	O=C(O)CC(O)CCCC(=O)O
OpenEye OEToolkits 1.7.6	C(C[C@@H](CC(=O)O)O)CC(=O)O
CACTVS 3.385	O[C@@H](CCCC(O)=O)CC(O)=O

Name:

(3S)-3-HYDROXYHEPTANEDIOIC ACID

ZINC:

ZINC000114505057

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).