BioLiP

PDB

BioLiP

PDB CCD ID:

LB1

Number of entries in BioLiP:

Chemical formula:

C13 H20 N2 O4

InChI:

InChI=1S/C13H20N2O4/c1-14-4-6-15(7-5-14)12(16)10-8-2-3-9(19-8)11(10)13(17)18/h8-11H,2-7H2,1H3,(H,17,18)/t8-,9+,10-,11+/m1/s1

InChIKey:

JUQMLSGOTNKJKI-YTWAJWBKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CN1CCN(CC1)C(=O)C2C3CCC(C2C(=O)O)O3
OpenEye OEToolkits 2.0.6	CN1CCN(CC1)C(=O)[C@@H]2[C@H]3CC[C@@H]([C@@H]2C(=O)O)O3
CACTVS 3.385	CN1CCN(CC1)C(=O)[CH]2[CH]3CC[CH](O3)[CH]2C(O)=O
ACDLabs 12.01	C2(C(C(N1CCN(CC1)C)=O)C3CCC2O3)C(O)=O
CACTVS 3.385	CN1CCN(CC1)C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(O)=O

Name:

(1S,2R,3S,4R)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic 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).