BioLiP

PDB

BioLiP

PDB CCD ID:

C3L

Number of entries in BioLiP:

Chemical formula:

C18 H26 O6

InChI:

InChI=1S/C18H26O6/c1-12(19)6-5-9-14(20)8-4-2-3-7-13-10-15(21)11-16(22)17(13)18(23)24/h3,7,10-12,14,19-22H,2,4-6,8-9H2,1H3,(H,23,24)/b7-3+/t12-,14+/m0/s1

InChIKey:

RSYOKTAWJDYBRR-QDKLYSGJSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](O)CCC[CH](O)CCCC=Cc1cc(O)cc(O)c1C(O)=O
OpenEye OEToolkits 2.0.6	C[C@@H](CCC[C@@H](CCC/C=C/c1cc(cc(c1C(=O)O)O)O)O)O
CACTVS 3.385	C[C@H](O)CCC[C@H](O)CCC/C=C/c1cc(O)cc(O)c1C(O)=O
OpenEye OEToolkits 2.0.6	CC(CCCC(CCCC=Cc1cc(cc(c1C(=O)O)O)O)O)O

Name:

2-[(~{E},6~{R},10~{S})-6,10-bis(oxidanyl)undec-1-enyl]-4,6-bis(oxidanyl)benzoic acid

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).