BioLiP

PDB

BioLiP

PDB CCD ID:

5D7

Number of entries in BioLiP:

Chemical formula:

C12 H19 N5 O2 S

InChI:

InChI=1S/C12H19N5O2S/c1-2-6-19-11(18)9-7-20-10(17-9)8(13)4-3-5-16-12(14)15/h2,7-8H,1,3-6,13H2,(H4,14,15,16)/t8-/m0/s1

InChIKey:

QJCBJWZIVFJHDU-QMMMGPOBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	C=CCOC(=O)c1csc(n1)C(CCCNC(=N)N)N
ACDLabs 12.01	O=C(OC[C@H]=C)c1csc(n1)C(CCCN/C(N)=N)N
OpenEye OEToolkits 1.9.2	[H]/N=C(/N)\NCCC[C@@H](c1nc(cs1)C(=O)OCC=C)N
CACTVS 3.385	N[CH](CCCNC(N)=N)c1scc(n1)C(=O)OCC=C
CACTVS 3.385	N[C@@H](CCCNC(N)=N)c1scc(n1)C(=O)OCC=C

Name:

prop-2-en-1-yl 2-[(1S)-1-amino-4-carbamimidamidobutyl]-1,3-thiazole-4-carboxylate

ZINC:

ZINC000263620941

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).