BioLiP

PDB

BioLiP

PDB CCD ID:

4L0

Number of entries in BioLiP:

Chemical formula:

C13 H23 N O4

InChI:

InChI=1S/C13H23NO4/c1-3-4-5-6-7-18-11-8-12(13(16)17)14(9-11)10(2)15/h11-12H,3-9H2,1-2H3,(H,16,17)/t11-,12+/m1/s1

InChIKey:

BVWGMAOUTMUKFR-NEPJUHHUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CCCCCCO[C@@H]1C[C@H](N(C1)C(=O)C)C(=O)O
CACTVS 3.385	CCCCCCO[CH]1C[CH](N(C1)C(C)=O)C(O)=O
OpenEye OEToolkits 1.9.2	CCCCCCOC1CC(N(C1)C(=O)C)C(=O)O
CACTVS 3.385	CCCCCCO[C@@H]1C[C@H](N(C1)C(C)=O)C(O)=O
ACDLabs 12.01	N1(CC(CC1C(=O)O)OCCCCCC)C(C)=O

Name:

(4R)-1-acetyl-4-(hexyloxy)-L-proline;
(4R)-1-acetyl-4-(hex-5-en-1-yloxy)-L-proline (bound form)

ZINC:

ZINC000263620291

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).