BioLiP

PDB

BioLiP

PDB CCD ID:

CTS

Number of entries in BioLiP:

Chemical formula:

C8 H15 N O4

InChI:

InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5-,6+,7+,8+/m0/s1

InChIKey:

JDVVGAQPNNXQDW-TVNFTVLESA-N

SMILES:

Software	SMILES
CACTVS 3.341	O[C@H]1CCN2C[C@H](O)[C@@H](O)[C@H](O)[C@@H]12
OpenEye OEToolkits 1.5.0	C1CN2CC(C(C(C2C1O)O)O)O
OpenEye OEToolkits 1.5.0	C1C[N@]2C[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)O)O)O
CACTVS 3.341	O[CH]1CCN2C[CH](O)[CH](O)[CH](O)[CH]12
ACDLabs 10.04	OC1CCN2C1C(O)C(O)C(O)C2

Name:

CASTANOSPERMINE;
(1S,6S,7R,8R,8AR)-1,6,7,8-TETRAHYDROXYINDOLIZIDINE

ChEMBL:

CHEMBL311226

DrugBank:

DB01816

ZINC:

ZINC000003775177

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).