BioLiP

PDB

BioLiP

PDB CCD ID:

BUI

Number of entries in BioLiP:

Chemical formula:

C22 H45 N3 O3

InChI:

InChI=1S/C22H45N3O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-23-22(28)24-20(18-21(26)27)19-25(2,3)4/h20H,5-19H2,1-4H3,(H2-,23,24,26,27,28)/t20-/m1/s1

InChIKey:

BMZYTDRMCBZVNH-HXUWFJFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CCCCCCCCCCCCCCNC(=O)NC(CC(=O)[O-])C[N+](C)(C)C
CACTVS 3.341	CCCCCCCCCCCCCCNC(=O)N[C@H](CC([O-])=O)C[N+](C)(C)C
ACDLabs 10.04	[O-]C(=O)CC(NC(=O)NCCCCCCCCCCCCCC)C[N+](C)(C)C
OpenEye OEToolkits 1.5.0	CCCCCCCCCCCCCCNC(=O)N[C@H](CC(=O)[O-])C[N+](C)(C)C
CACTVS 3.341	CCCCCCCCCCCCCCNC(=O)N[CH](CC([O-])=O)C[N+](C)(C)C

Name:

(3R)-3-{[(TETRADECYLAMINO)CARBONYL]AMINO}-4-(TRIMETHYLAMMONIO)BUTANOATE;
ST1326;
(R)-N-TETRADECYLCARBAMOYL-AMINOCARNITINE

ChEMBL:

CHEMBL1231506

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).