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BioLiP

PDB CCD ID: ZNJ
Number of entries in BioLiP: 1
Chemical formula: C33 H41 F N8 O8 S
InChI: InChI=1S/C33H41FN8O8S/c1-18-17-36-32(39-21-5-6-24(25(34)16-21)30(46)38-20-9-11-35-12-10-20)41-28(18)37-22-13-19(14-23(15-22)42-51(49,50)33(2,3)4)29(45)40-26(31(47)48)7-8-27(43)44/h5-6,13-17,20,26,35,42H,7-12H2,1-4H3,(H,38,46)(H,40,45)(H,43,44)(H,47,48)(H2,36,37,39,41)/t26-/m0/s1
InChIKey: LRKZLSYOZLJAAM-SANMLTNESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cnc(nc1Nc2cc(cc(c2)NS(=O)(=O)C(C)(C)C)C(=O)NC(CCC(=O)O)C(=O)O)Nc3ccc(c(c3)F)C(=O)NC4CCNCC4
CACTVS 3.385Cc1cnc(Nc2ccc(c(F)c2)C(=O)NC3CCNCC3)nc1Nc4cc(N[S](=O)(=O)C(C)(C)C)cc(c4)C(=O)N[C@@H](CCC(O)=O)C(O)=O
ACDLabs 12.01O=C(NC1CCNCC1)c1ccc(Nc2nc(Nc3cc(cc(NS(=O)(=O)C(C)(C)C)c3)C(=O)NC(CCC(=O)O)C(=O)O)c(C)cn2)cc1F
OpenEye OEToolkits 2.0.7Cc1cnc(nc1Nc2cc(cc(c2)NS(=O)(=O)C(C)(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)Nc3ccc(c(c3)F)C(=O)NC4CCNCC4
CACTVS 3.385Cc1cnc(Nc2ccc(c(F)c2)C(=O)NC3CCNCC3)nc1Nc4cc(N[S](=O)(=O)C(C)(C)C)cc(c4)C(=O)N[CH](CCC(O)=O)C(O)=O
Name:N-{3-[(2-{3-fluoro-4-[(piperidin-4-yl)carbamoyl]anilino}-5-methylpyrimidin-4-yl)amino]-5-[(2-methylpropane-2-sulfonyl)amino]benzoyl}-L-glutamic acid
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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