BioLiP

PDB

BioLiP

PDB CCD ID:

R33

Number of entries in BioLiP:

Chemical formula:

C9 H19 N5 O2

InChI:

InChI=1S/C9H19N5O2/c1-6(15)7(14-8(16)5-10)3-2-4-13-9(11)12/h7H,2-5,10H2,1H3,(H,14,16)(H4,11,12,13)/t7-/m0/s1

InChIKey:

CAKKYWQZWULXCC-ZETCQYMHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	[H]/N=C(\N)/NCCC[C@@H](C(=O)C)NC(=O)CN
CACTVS 3.385	CC(=O)[CH](CCCNC(N)=N)NC(=O)CN
CACTVS 3.385	CC(=O)[C@H](CCCNC(N)=N)NC(=O)CN
OpenEye OEToolkits 2.0.6	CC(=O)C(CCCNC(=N)N)NC(=O)CN
ACDLabs 12.01	C(=O)(C)C(CCCN/C(N)=N)NC(=O)CN

Name:

N-[(3S)-6-carbamimidamido-2-oxohexan-3-yl]glycinamide

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).