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BioLiP

PDB CCD ID: TKB
Number of entries in BioLiP: 1
Chemical formula: C29 H43 N7 O5 S
InChI: InChI=1S/C29H43N7O5S/c1-35-26(30)24(18-32-35)28(38)31-17-21-10-13-22(14-11-21)27(37)34-25(15-12-20-7-4-3-5-8-20)29(39)33-23-9-6-16-36(19-23)42(2,40)41/h10-11,13-14,18,20,23,25H,3-9,12,15-17,19,30H2,1-2H3,(H,31,38)(H,33,39)(H,34,37)/t23-,25+/m1/s1
InChIKey: MPUYKAMJRIAPDD-NOZRDPDXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)C(=O)NCc2ccc(cc2)C(=O)NC(CCC3CCCCC3)C(=O)NC4CCCN(C4)S(=O)(=O)C)N
CACTVS 3.385Cn1ncc(C(=O)NCc2ccc(cc2)C(=O)N[CH](CCC3CCCCC3)C(=O)N[CH]4CCCN(C4)[S](C)(=O)=O)c1N
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)C(=O)NCc2ccc(cc2)C(=O)N[C@@H](CCC3CCCCC3)C(=O)N[C@@H]4CCCN(C4)S(=O)(=O)C)N
CACTVS 3.385Cn1ncc(C(=O)NCc2ccc(cc2)C(=O)N[C@@H](CCC3CCCCC3)C(=O)N[C@@H]4CCCN(C4)[S](C)(=O)=O)c1N
Name:5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{R})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-methyl-pyrazole-4-carboxamide
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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