BioLiP

PDB

BioLiP

PDB CCD ID:

27X

Number of entries in BioLiP:

Chemical formula:

C13 H12 N4 O3

InChI:

InChI=1S/C13H12N4O3/c1-17-11-7(15)4-6(14)10-9(11)5(12(17)18)3-8(16-10)13(19)20-2/h3-4H,14-15H2,1-2H3

InChIKey:

LBJXTHMUZLBEBR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC(=O)c1cc2C(=O)N(C)c3c(N)cc(N)c(n1)c23
OpenEye OEToolkits 1.9.2	CN1c2c(cc(c3c2c(cc(n3)C(=O)OC)C1=O)N)N
ACDLabs 12.01	O=C(OC)c2nc1c(cc(N)c3c1c(c2)C(=O)N3C)N

Name:

AMMOSAMIDE 272

ZINC:

ZINC000095921277

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).