BioLiP

PDB

BioLiP

PDB CCD ID:

X05

Number of entries in BioLiP:

Chemical formula:

C8 H16 N2 O3

InChI:

InChI=1S/C8H16N2O3/c9-4-3-10-2-1-5(11)6(10)8(13)7(4)12/h4-8,11-13H,1-3,9H2/t4-,5-,6+,7+,8+/m0/s1

InChIKey:

LKBIVYWSUHFIBP-TVNFTVLESA-N

SMILES:

Software	SMILES
CACTVS 3.352	N[CH]1CN2CC[CH](O)[CH]2[CH](O)[CH]1O
OpenEye OEToolkits 1.6.1	C1C[N@@]2C[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)O)O)N
ACDLabs 10.04	OC1CCN2C1C(O)C(O)C(N)C2
OpenEye OEToolkits 1.6.1	C1CN2CC(C(C(C2C1O)O)O)N
CACTVS 3.352	N[C@H]1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O

Name:

AMINO-CASTANOSPERMINE;
(1S,6S,7R,8R,8AR)-6-AMINOOCTAHYDROINDOLIZINE-1,7,8-TRIOL

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).