BioLiP

PDB

BioLiP

PDB CCD ID:

AMI

Number of entries in BioLiP:

Chemical formula:

C9 H16 N2 O4

InChI:

InChI=1S/C9H16N2O4/c1-11(2)9-10-5-7(14)6(13)4(3-12)8(5)15-9/h4-8,12-14H,3H2,1-2H3/t4-,5-,6-,7-,8+/m1/s1

InChIKey:

MKJAYSJDHSEFRI-PVFLNQBWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CN(C)C1=N[C@@H]2[C@H]([C@@H]([C@H]([C@@H]2O1)CO)O)O
OpenEye OEToolkits 1.5.0	CN(C)C1=NC2C(C(C(C2O1)CO)O)O
ACDLabs 10.04	N1=C(OC2C1C(O)C(O)C2CO)N(C)C
CACTVS 3.341	CN(C)C1=N[CH]2[CH](O)[CH](O)[CH](CO)[CH]2O1
CACTVS 3.341	CN(C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)[C@@H]2O1

Name:

ALLOSAMIZOLINE

ChEMBL:

CHEMBL1230969

DrugBank:

DB04404

ZINC:

ZINC000033821203

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).