BioLiP

PDB

BioLiP

PDB CCD ID:

SY5

Number of entries in BioLiP:

Chemical formula:

C12 H27 N5 O4

InChI:

InChI=1S/C12H27N5O4/c1-17(8-12(20)21)16-11(19)6-9(14)5-10(18)7-15-4-2-3-13/h9-10,15,18H,2-8,13-14H2,1H3,(H,16,19)(H,20,21)/t9-,10-/m1/s1

InChIKey:

VBFFWDLIKBQABV-NXEZZACHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(CC(=O)O)NC(=O)CC(CC(CNCCCN)O)N
OpenEye OEToolkits 2.0.7	CN(CC(=O)O)NC(=O)C[C@@H](C[C@H](CNCCCN)O)N
CACTVS 3.385	CN(CC(O)=O)NC(=O)C[CH](N)C[CH](O)CNCCCN
CACTVS 3.385	CN(CC(O)=O)NC(=O)C[C@H](N)C[C@@H](O)CNCCCN

Name:

2-[[[(3~{R},5~{R})-3-azanyl-6-(3-azanylpropylamino)-5-oxidanyl-hexanoyl]amino]-methyl-amino]ethanoic acid;
N6-(3-aminopropyl)-negamycin

ChEMBL:

CHEMBL3621799

ZINC:

ZINC000473123282

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).