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BioLiP

PDB CCD ID: 1RD
Number of entries in BioLiP: 2
Chemical formula: C23 H36 N6 O4 S2
InChI: InChI=1S/C23H36N6O4S2/c1-15(2)19(28-22(31)29(5)11-17-13-34-21(27-17)16(3)4)20(30)25-8-6-7-9-26-23(32)33-12-18-10-24-14-35-18/h10,13-16,19H,6-9,11-12H2,1-5H3,(H,25,30)(H,26,32)(H,28,31)/t19-/m0/s1
InChIKey: OWSUPSVMUSHQHC-IBGZPJMESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)c1nc(cs1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)NCCCCNC(=O)OCc2cncs2
OpenEye OEToolkits 1.7.6CC(C)c1nc(cs1)CN(C)C(=O)NC(C(C)C)C(=O)NCCCCNC(=O)OCc2cncs2
CACTVS 3.370CC(C)[CH](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)NCCCCNC(=O)OCc2scnc2
ACDLabs 12.01O=C(OCc1scnc1)NCCCCNC(=O)C(NC(=O)N(Cc2nc(sc2)C(C)C)C)C(C)C
CACTVS 3.370CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)NCCCCNC(=O)OCc2scnc2
Name:N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-(4-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}butyl)-L-valinamide
ChEMBL: CHEMBL3114723
ZINC: ZINC000098208015
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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