BioLiP

PDB

BioLiP

PDB CCD ID:

62A

Number of entries in BioLiP:

Chemical formula:

C22 H26 N8 O3 S

InChI:

InChI=1S/C22H26N8O3S/c1-13-4-2-5-14(10-13)19-28-11-15(23)21(33)30(19)12-17(31)29-16(6-3-7-27-22(24)25)18(32)20-26-8-9-34-20/h2,4-5,8-11,16H,3,6-7,12,23H2,1H3,(H,29,31)(H4,24,25,27)/t16-/m0/s1

InChIKey:

WNJLVFWJWNGWKN-INIZCTEOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	[H]/N=C(/N)\NCCC[C@@H](C(=O)c1nccs1)NC(=O)CN2C(=NC=C(C2=O)N)c3cccc(c3)C
CACTVS 3.341	Cc1cccc(c1)C2=NC=C(N)C(=O)N2CC(=O)N[C@@H](CCCNC(N)=N)C(=O)c3sccn3
CACTVS 3.341	Cc1cccc(c1)C2=NC=C(N)C(=O)N2CC(=O)N[CH](CCCNC(N)=N)C(=O)c3sccn3
OpenEye OEToolkits 1.5.0	[H]N=C(N)NCCCC(C(=O)c1nccs1)NC(=O)CN2C(=NC=C(C2=O)N)c3cccc(c3)C
ACDLabs 10.04	O=C(c1nccs1)C(NC(=O)CN2C(=NC=C(N)C2=O)c3cccc(c3)C)CCCNC(=[N@H])N

Name:

2-(5-AMINO-6-OXO-2-M-TOLYL-6H-PYRIMIDIN-1-YL)-N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-ACETAMIDE

ZINC:

ZINC000016051750

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).