BioLiP

PDB

BioLiP

PDB CCD ID:

U29

Number of entries in BioLiP:

Chemical formula:

C9 H15 N O3

InChI:

InChI=1S/C9H15NO3/c1-6-4-5-8(9(12)13-3)10(6)7(2)11/h6,8H,4-5H2,1-3H3/t6-,8-/m0/s1

InChIKey:

OZKGZCZMUGXZPD-XPUUQOCRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@H]1CC[C@H](N1C(=O)C)C(=O)OC
CACTVS 3.385	COC(=O)[CH]1CC[CH](C)N1C(C)=O
OpenEye OEToolkits 2.0.7	CC1CCC(N1C(=O)C)C(=O)OC
CACTVS 3.385	COC(=O)[C@@H]1CC[C@H](C)N1C(C)=O
ACDLabs 12.01	CC1CCC(C(=O)OC)N1C(=O)C

Name:

methyl (5S)-1-acetyl-5-methyl-L-prolinate

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).