BioLiP

PDB

BioLiP

PDB CCD ID:

D5E

Number of entries in BioLiP:

Chemical formula:

C12 H25 N3 O7

InChI:

InChI=1S/C12H25N3O7/c13-3-1-4(14)11(10(20)7(3)17)22-12-6(15)9(19)8(18)5(2-16)21-12/h3-12,16-20H,1-2,13-15H2/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1

InChIKey:

JGSMDVGTXBPWIM-HKEUSBCWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)N)O)O)N
CACTVS 3.385	N[CH]1C[CH](N)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2N)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.6	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)O)N)O)O)N
CACTVS 3.385	N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@H]1O

Name:

paromamine

ChEMBL:

CHEMBL606552

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).