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BioLiP

PDB CCD ID: YEJ
Number of entries in BioLiP: 1
Chemical formula: C20 H28 N4 O4 S
InChI: InChI=1S/C20H28N4O4S/c1-13-10-15-2-7-22-19(18(15)24-20(13)25)23-16-3-6-21-11-17(16)28-12-14-4-8-29(26,27)9-5-14/h2,7,10,14,16-17,21H,3-6,8-9,11-12H2,1H3,(H,22,23)(H,24,25)/t16-,17-/m1/s1
InChIKey: IMRGYBMGTASFSC-IAGOWNOFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1=Cc2ccnc(c2NC1=O)NC3CCNCC3OCC4CCS(=O)(=O)CC4
OpenEye OEToolkits 1.7.6CC1=Cc2ccnc(c2NC1=O)N[C@@H]3CCNC[C@H]3OCC4CCS(=O)(=O)CC4
CACTVS 3.385CC1=Cc2ccnc(N[CH]3CCNC[CH]3OCC4CC[S](=O)(=O)CC4)c2NC1=O
CACTVS 3.385CC1=Cc2ccnc(N[C@@H]3CCNC[C@H]3OCC4CC[S](=O)(=O)CC4)c2NC1=O
Name:8-[[(3R,4R)-3-[[1,1-bis(oxidanylidene)thian-4-yl]methoxy]piperidin-4-yl]amino]-3-methyl-1H-1,7-naphthyridin-2-one
ChEMBL: CHEMBL3590396
ZINC: ZINC000263620556
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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