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BioLiP

PDB CCD ID: 682
Number of entries in BioLiP: 1
Chemical formula: C15 H27 N7 O3 S
InChI: InChI=1S/C15H27N7O3S/c1-8(2)10(22-15(18)25)12(24)21-9(4-3-5-20-14(16)17)11(23)13-19-6-7-26-13/h6-11,23H,3-5H2,1-2H3,(H,21,24)(H4,16,17,20)(H3,18,22,25)/t9-,10-,11-/m0/s1
InChIKey: WOLWXHDYZAKRKB-DCAQKATOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(C)[CH](NC(N)=O)C(=O)N[CH](CCCNC(N)=N)[CH](O)c1sccn1
OpenEye OEToolkits 1.5.0[H]/N=C(\N)/NCCC[C@@H]([C@@H](c1nccs1)O)NC(=O)[C@H](C(C)C)NC(=O)N
OpenEye OEToolkits 1.5.0[H]N=C(N)NCCCC(C(c1nccs1)O)NC(=O)C(C(C)C)NC(=O)N
CACTVS 3.341CC(C)[C@H](NC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)[C@H](O)c1sccn1
ACDLabs 10.04O=C(N)NC(C(=O)NC(C(O)c1nccs1)CCCNC(=[N@H])N)C(C)C
Name:N~2~-(AMINOCARBONYL)-N~1~-{4-{[AMINO(IMINO)METHYL]AMINO}-1-[HYDROXY(1,3-THIAZOL-2-YL)METHYL]BUTYL}VALINAMIDE
ZINC: ZINC000038190855
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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