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BioLiP

PDB CCD ID: 632
Number of entries in BioLiP: 1
Chemical formula: C23 H28 N8 O3 S2
InChI: InChI=1S/C23H28N8O3S2/c1-35-23-29-13-17(28-12-15-6-3-2-4-7-15)21(34)31(23)14-18(32)30-16(8-5-9-27-22(24)25)19(33)20-26-10-11-36-20/h2-4,6-7,10-11,13,16,28H,5,8-9,12,14H2,1H3,(H,30,32)(H4,24,25,27)/t16-/m0/s1
InChIKey: NSVPIISNZVMCCY-INIZCTEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]N=C(N)NCCCC(C(=O)c1nccs1)NC(=O)CN2C(=O)C(=CN=C2SC)NCc3ccccc3
OpenEye OEToolkits 1.5.0[H]/N=C(/N)\NCCC[C@@H](C(=O)c1nccs1)NC(=O)CN2C(=O)C(=CN=C2SC)NCc3ccccc3
CACTVS 3.341CSC1=NC=C(NCc2ccccc2)C(=O)N1CC(=O)N[CH](CCCNC(N)=N)C(=O)c3sccn3
CACTVS 3.341CSC1=NC=C(NCc2ccccc2)C(=O)N1CC(=O)N[C@@H](CCCNC(N)=N)C(=O)c3sccn3
ACDLabs 10.04O=C(c1nccs1)C(NC(=O)CN3C(SC)=NC=C(NCc2ccccc2)C3=O)CCCNC(=[N@H])N
Name:2-(5-BENZYLAMINO-2-METHYLSULFANYL-6-OXO-6H-PYRIMIDIN-1-YL)-N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-ACETAMIDE
ZINC: ZINC000058651035
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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