BioLiP

PDB

BioLiP

PDB CCD ID:

X09

Number of entries in BioLiP:

Chemical formula:

C8 H16 N2 O3

InChI:

InChI=1S/C8H16N2O3/c9-3-4-7(12)8(13)6-5(11)1-2-10(4)6/h4-8,11-13H,1-3,9H2/t4-,5+,6-,7-,8-/m1/s1

InChIKey:

RTYGUSZVNGAYPW-OZRXBMAMSA-N

SMILES:

Software	SMILES
CACTVS 3.352	NC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H](O)CCN12
OpenEye OEToolkits 1.6.1	C1CN2C(C(C(C2C1O)O)O)CN
OpenEye OEToolkits 1.6.1	C1C[N@]2[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)O)O)CN
ACDLabs 10.04	OC2C1N(C(C(O)C1O)CN)CC2
CACTVS 3.352	NC[CH]1[CH](O)[CH](O)[CH]2[CH](O)CCN12

Name:

AMINO-AUSTRALINE;
(1R,2R,3R,7S,7AR)-3-(AMINOMETHYL)HEXAHYDRO-1H-PYRROLIZINE-1,2,7-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).