BioLiP

PDB

BioLiP

PDB CCD ID:

V6F

Number of entries in BioLiP:

Chemical formula:

C8 H14 N2 O3

InChI:

InChI=1S/C8H14N2O3/c1-5(11)10-4-6(12)3-7(10)8(13)9-2/h6-7,12H,3-4H2,1-2H3,(H,9,13)/t6-,7+/m1/s1

InChIKey:

XAZYBLFYZNUKHD-RQJHMYQMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CC(=O)N1CC(CC1C(=O)NC)O
OpenEye OEToolkits 1.9.2	CC(=O)N1C[C@@H](C[C@H]1C(=O)NC)O
CACTVS 3.385	CNC(=O)[CH]1C[CH](O)CN1C(C)=O
CACTVS 3.385	CNC(=O)[C@@H]1C[C@@H](O)CN1C(C)=O
ACDLabs 12.01	O=C(N1C(C(=O)NC)CC(O)C1)C

Name:

(4R)-1-acetyl-4-hydroxy-N-methyl-L-prolinamide

ChEMBL:

CHEMBL3108877

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).