BioLiP

PDB

BioLiP

PDB CCD ID:

00W

Number of entries in BioLiP:

Chemical formula:

C7 H16 N4 O3

InChI:

InChI=1S/C7H16N4O3/c8-4(5(12)6(13)14)2-1-3-11-7(9)10/h4-5,12H,1-3,8H2,(H,13,14)(H4,9,10,11)/t4-,5-/m0/s1

InChIKey:

FSZGZFKATFQIEP-WHFBIAKZSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)C(O)C(N)CCCNC(=[N@H])N
OpenEye OEToolkits 1.7.0	C(CC(C(C(=O)O)O)N)CNC(=N)N
CACTVS 3.370	N[C@@H](CCCNC(N)=N)[C@H](O)C(O)=O
CACTVS 3.370	N[CH](CCCNC(N)=N)[CH](O)C(O)=O
OpenEye OEToolkits 1.7.0	[H]/N=C(\N)/NCCC[C@@H]([C@@H](C(=O)O)O)N

Name:

3-amino-6-carbamimidamido-3,4,5,6-tetradeoxy-L-erythro-hexonic acid

ZINC:

ZINC000064746466

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).