BioLiP

PDB

BioLiP

PDB CCD ID:

I4Q

Number of entries in BioLiP:

Chemical formula:

C15 H22 N4 O3

InChI:

InChI=1S/C15H22N4O3/c1-2-22-14(21)12(9-6-10-18-15(16)17)19-13(20)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,19,20)(H4,16,17,18)/t12-/m0/s1

InChIKey:

YQDHCCVUYCIGSW-LBPRGKRZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCOC(=O)C(CCCNC(=N)N)NC(=O)c1ccccc1
CACTVS 3.385	CCOC(=O)[CH](CCCNC(N)=N)NC(=O)c1ccccc1
CACTVS 3.385	CCOC(=O)[C@H](CCCNC(N)=N)NC(=O)c1ccccc1
OpenEye OEToolkits 2.0.7	[H]/N=C(/N)\NCCC[C@@H](C(=O)OCC)NC(=O)c1ccccc1

Name:

ethyl (2~{S})-2-benzamido-5-carbamimidamido-pentanoate

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).