BioLiP

PDB

BioLiP

PDB CCD ID:

KQI

Number of entries in BioLiP:

Chemical formula:

C19 H27 N5 O4

InChI:

InChI=1S/C19H27N5O4/c1-14(26)17(13-25)23-19(28)16(12-15-8-4-2-5-9-15)22-18(27)10-6-3-7-11-21-24-20/h2,4-5,8-9,13-14,16-17,26H,3,6-7,10-12H2,1H3,(H,22,27)(H,23,28)/t14-,16+,17-/m1/s1

InChIKey:

JYMVTDPABCQINZ-HYVNUMGLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@H]([C@@H](C=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCN=[N+]=[N-])O
CACTVS 3.385	C[CH](O)[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)CCCCCN=[N+]=[N-])C=O
OpenEye OEToolkits 2.0.7	CC(C(C=O)NC(=O)C(Cc1ccccc1)NC(=O)CCCCCN=[N+]=[N-])O
CACTVS 3.385	C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCN=[N+]=[N-])C=O

Name:

6-azido-N-[(2S)-1-oxidanylidene-1-[[(2S,3R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-3-phenyl-propan-2-yl]hexanamide;
Beta-lactone antibacterial agent (open form)

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).