BioLiP

PDB

BioLiP

PDB CCD ID:

DH9

Number of entries in BioLiP:

Chemical formula:

C29 H55 N O6

InChI:

InChI=1S/C29H55NO6/c1-5-7-9-11-12-13-14-15-16-18-24(36-29(35)26(30-22-31)20-23(3)4)21-27(32)25(28(33)34)19-17-10-8-6-2/h22-27,32H,5-21H2,1-4H3,(H,30,31)(H,33,34)/t24-,25-,26-,27-/m0/s1

InChIKey:

FKUNIADJSAJLGB-FWEHEUNISA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(OC(CC(O)C(C(=O)O)CCCCCC)CCCCCCCCCCC)C(NC=O)CC(C)C
CACTVS 3.341	CCCCCCCCCCC[C@@H](C[C@H](O)[C@H](CCCCCC)C(O)=O)OC(=O)[C@H](CC(C)C)NC=O
OpenEye OEToolkits 1.5.0	CCCCCCCCCCC[C@@H](C[C@@H]([C@H](CCCCCC)C(=O)O)O)OC(=O)[C@H](CC(C)C)NC=O
OpenEye OEToolkits 1.5.0	CCCCCCCCCCCC(CC(C(CCCCCC)C(=O)O)O)OC(=O)C(CC(C)C)NC=O
CACTVS 3.341	CCCCCCCCCCC[CH](C[CH](O)[CH](CCCCCC)C(O)=O)OC(=O)[CH](CC(C)C)NC=O

Name:

(2S,3S,5S)-5-[(N-FORMYL-L-LEUCYL)OXY]-2-HEXYL-3-HYDROXYHEXADECANOIC ACID

ZINC:

ZINC000016052407

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).