BioLiP

PDB

BioLiP

PDB CCD ID:

3WU

Number of entries in BioLiP:

Chemical formula:

C9 H17 N O3

InChI:

InChI=1S/C9H17NO3/c1-6(9(11)12)8(13-2)7-4-3-5-10-7/h6-8,10H,3-5H2,1-2H3,(H,11,12)/t6-,7+,8-/m1/s1

InChIKey:

ZGUZUQVQUIZGGC-GJMOJQLCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CC(C(C1CCCN1)OC)C(=O)O
CACTVS 3.385	CO[CH]([CH](C)C(O)=O)[CH]1CCCN1
CACTVS 3.385	CO[C@H]([C@@H](C)C(O)=O)[C@@H]1CCCN1
ACDLabs 12.01	O=C(O)C(C(OC)C1NCCC1)C
OpenEye OEToolkits 1.9.2	C[C@H]([C@H]([C@@H]1CCCN1)OC)C(=O)O

Name:

(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoic acid

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).