BioLiP

PDB

BioLiP

PDB CCD ID:

HM9

Number of entries in BioLiP:

Chemical formula:

C9 H13 N5 O3 S

InChI:

InChI=1S/C9H13N5O3S/c10-9(11)12-3-1-2-4-6(15)14-7(16)5(13-4)8(17)18/h1-3H2,(H,17,18)(H4,10,11,12)(H2,14,15,16)

InChIKey:

PSYKANVHSUDXBZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	C(Cc1c(nc(c(n1)C(=O)S)O)O)CNC(=N)N
ACDLabs 12.01	O=C(S)c1nc(c(O)nc1O)CCCNC(=[N@H])N
CACTVS 3.370	NC(=N)NCCCc1nc(C(S)=O)c(O)nc1O

Name:

6-(3-CARBAMIMIDAMIDOPROPYL)-3,5-DIHYDROXYPYRAZINE-2-CARBOTHIOIC S-ACID

ZINC:

ZINC000098208997

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).