BioLiP

PDB

BioLiP

PDB CCD ID:

NEG

Number of entries in BioLiP:

Chemical formula:

C9 H20 N4 O4

InChI:

InChI=1S/C9H20N4O4/c1-13(5-9(16)17)12-8(15)3-6(11)2-7(14)4-10/h6-7,14H,2-5,10-11H2,1H3,(H,12,15)(H,16,17)/t6-,7-/m1/s1

InChIKey:

IKHFJPZQZVMLRH-RNFRBKRXSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(O)CN(NC(=O)CC(N)CC(O)CN)C
OpenEye OEToolkits 1.5.0	C[N@@](CC(=O)O)NC(=O)C[C@@H](C[C@H](CN)O)N
CACTVS 3.341	CN(CC(O)=O)NC(=O)C[C@H](N)C[C@@H](O)CN
CACTVS 3.341	CN(CC(O)=O)NC(=O)C[CH](N)C[CH](O)CN
OpenEye OEToolkits 1.5.0	CN(CC(=O)O)NC(=O)CC(CC(CN)O)N

Name:

NEGAMYCIN;
3,6-DIAMINO-1-[2-(CARBOXYMETHYL)-2-METHYLHYDRAZINO]-2,3,4,6-TETRADEOXY-L-THREO-HEXOSE

ChEMBL:

CHEMBL78628

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).