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BioLiP

PDB CCD ID: 3LI
Number of entries in BioLiP: 1
Chemical formula: C28 H33 Cl N10 O4 S
InChI: InChI=1S/C28H33ClN10O4S/c1-17-6-5-7-18(24(41)30-2)23(17)32-26-33-27(38-12-10-37(11-13-38)20-9-4-3-8-19(20)29)35-28(34-26)39-16-44-15-21(39)25(42)31-14-22(40)36-43/h3-9,21,43H,10-16H2,1-2H3,(H,30,41)(H,31,42)(H,36,40)(H,32,33,34,35)/t21-/m0/s1
InChIKey: VJGKWQWGYXBKEJ-NRFANRHFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2Cc1cccc(c1Nc2nc(nc(n2)N3CSCC3C(=O)NCC(=O)NO)N4CCN(CC4)c5ccccc5Cl)C(=O)NC
CACTVS 3.370CNC(=O)c1cccc(C)c1Nc2nc(nc(n2)N3CSC[CH]3C(=O)NCC(=O)NO)N4CCN(CC4)c5ccccc5Cl
CACTVS 3.370CNC(=O)c1cccc(C)c1Nc2nc(nc(n2)N3CSC[C@H]3C(=O)NCC(=O)NO)N4CCN(CC4)c5ccccc5Cl
OpenEye OEToolkits 1.7.2Cc1cccc(c1Nc2nc(nc(n2)N3CCN(CC3)c4ccccc4Cl)[N@@]5CSC[C@H]5C(=O)NCC(=O)NO)C(=O)NC
ACDLabs 12.01Clc1ccccc1N5CCN(c2nc(nc(n2)N3C(C(=O)NCC(=O)NO)CSC3)Nc4c(cccc4C(=O)NC)C)CC5
Name:(4R)-3-(4-[4-(2-chlorophenyl)piperazin-1-yl]-6-{[2-methyl-6-(methylcarbamoyl)phenyl]amino}-1,3,5-triazin-2-yl)-N-[2-(hydroxyamino)-2-oxoethyl]-1,3-thiazolidine-4-carboxamide
ZINC: ZINC000096142388
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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