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BioLiP

PDB CCD ID: YD4
Number of entries in BioLiP: 1
Chemical formula: C26 H33 N5 O4 S
InChI: InChI=1S/C26H33N5O4S/c1-16-9-19(12-28-11-16)21-13-29-25(24-20(21)10-17(2)26(32)31-24)30-22-3-6-27-14-23(22)35-15-18-4-7-36(33,34)8-5-18/h9-13,18,22-23,27H,3-8,14-15H2,1-2H3,(H,29,30)(H,31,32)/t22-,23-/m1/s1
InChIKey: ZIRMKCLZUOCUSC-DHIUTWEWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cncc(c1)c2cnc(N[CH]3CCNC[CH]3OCC4CC[S](=O)(=O)CC4)c5NC(=O)C(=Cc25)C
OpenEye OEToolkits 2.0.6Cc1cc(cnc1)c2cnc(c3c2C=C(C(=O)N3)C)NC4CCNCC4OCC5CCS(=O)(=O)CC5
OpenEye OEToolkits 2.0.6Cc1cc(cnc1)c2cnc(c3c2C=C(C(=O)N3)C)N[C@@H]4CCNC[C@H]4OCC5CCS(=O)(=O)CC5
ACDLabs 12.01O=C1Nc3c(C=C1C)c(c2cc(cnc2)C)cnc3NC5C(OCC4CCS(=O)(=O)CC4)CNCC5
CACTVS 3.385Cc1cncc(c1)c2cnc(N[C@@H]3CCNC[C@H]3OCC4CC[S](=O)(=O)CC4)c5NC(=O)C(=Cc25)C
Name:4-({[(3R,4R)-4-{[3-methyl-5-(5-methylpyridin-3-yl)-2-oxo-1,2-dihydro-1,7-naphthyridin-8-yl]amino}piperidin-3-yl]oxy}methyl)-1lambda~6~-thiane-1,1-dione
ChEMBL: CHEMBL3590383
ZINC: ZINC000473096543
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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