BioLiP

PDB

BioLiP

PDB CCD ID:

M5C

Number of entries in BioLiP:

Chemical formula:

C12 H21 N O6

InChI:

InChI=1S/C12H21NO6/c1-17-11(15)7-5-9(14)10(19-4-3-13)6-8(7)12(16)18-2/h7-10,14H,3-6,13H2,1-2H3/t7-,8-,9-,10-/m0/s1

InChIKey:

WYAPMBKZVWWHIJ-XKNYDFJKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.6.1	COC(=O)C1CC(C(CC1C(=O)OC)OCCN)O
CACTVS 3.352	COC(=O)[CH]1C[CH](O)[CH](C[CH]1C(=O)OC)OCCN
OpenEye OEToolkits 1.6.1	COC(=O)[C@H]1C[C@@H]([C@H](C[C@@H]1C(=O)OC)OCCN)O
ACDLabs 10.04	O=C(OC)C1CC(OCCN)C(O)CC1C(=O)OC
CACTVS 3.352	COC(=O)[C@H]1C[C@H](O)[C@H](C[C@@H]1C(=O)OC)OCCN

Name:

DIMETHYL(1S,2S,4S,5S)-4-(2-AMINOETHOXY)-5-HYDROXYCYCLOHEXANE-1,2-DICARBOXYLATE

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).