BioLiP

PDB

BioLiP

PDB CCD ID:

3PX

Number of entries in BioLiP:

Chemical formula:

C8 H15 N O3

InChI:

InChI=1S/C8H15NO3/c1-5(2)12-6-3-4-9-7(6)8(10)11/h5-7,9H,3-4H2,1-2H3,(H,10,11)/t6-,7-/m0/s1

InChIKey:

KODCZDDLAIOJLZ-BQBZGAKWSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CC(C)O[CH]1CCN[CH]1C(O)=O
ACDLabs 12.01	O=C(O)C1NCCC1OC(C)C
OpenEye OEToolkits 1.7.2	CC(C)OC1CCNC1C(=O)O
CACTVS 3.370	CC(C)O[C@H]1CCN[C@@H]1C(O)=O
OpenEye OEToolkits 1.7.2	CC(C)O[C@H]1CCN[C@@H]1C(=O)O

Name:

(3S)-3-(propan-2-yloxy)-L-proline

ZINC:

ZINC000098208464

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).