BioLiP

PDB

BioLiP

PDB CCD ID:

3X1

Number of entries in BioLiP:

Chemical formula:

C12 H22 O2

InChI:

InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h10-11H,2-9H2,1H3,(H,13,14)/b11-10+

InChIKey:

PAWGRNGPMLVJQH-ZHACJKMWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CCCCCCCCC/C=C/C(=O)O
CACTVS 3.385	CCCCCCCCCC=CC(O)=O
OpenEye OEToolkits 1.9.2	CCCCCCCCCC=CC(=O)O
ACDLabs 12.01	O=C(O)/C=C/CCCCCCCCC
CACTVS 3.385	CCCCCCCCC/C=C/C(O)=O

Name:

(2E)-dodec-2-enoic acid

ChEMBL:

CHEMBL4281333

ZINC:

ZINC000001689827

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).