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BioLiP

PDB CCD ID: 3EL
Number of entries in BioLiP: 1
Chemical formula: C31 H30 N6 O3 S
InChI: InChI=1S/C31H30N6O3S/c32-21-12-14-22(15-13-21)35-31-34-20-18-27(36-31)26-11-6-19-33-30(26)40-29-17-16-28(24-9-4-5-10-25(24)29)37-41(38,39)23-7-2-1-3-8-23/h1-11,16-22,37H,12-15,32H2,(H,34,35,36)/t21-,22-
InChIKey: DXCOZKXVDMXKGR-HZCBDIJESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc(cc1)S(=O)(=O)Nc2ccc(c3c2cccc3)Oc4c(cccn4)c5ccnc(n5)NC6CCC(CC6)N
CACTVS 3.385N[CH]1CC[CH](CC1)Nc2nccc(n2)c3cccnc3Oc4ccc(N[S](=O)(=O)c5ccccc5)c6ccccc46
ACDLabs 12.01O=S(=O)(c1ccccc1)Nc6c2c(cccc2)c(Oc5ncccc5c3nc(ncc3)NC4CCC(N)CC4)cc6
CACTVS 3.385N[C@@H]1CC[C@H](CC1)Nc2nccc(n2)c3cccnc3Oc4ccc(N[S](=O)(=O)c5ccccc5)c6ccccc46
Name:N-{4-[(3-{2-[(trans-4-aminocyclohexyl)amino]pyrimidin-4-yl}pyridin-2-yl)oxy]naphthalen-1-yl}benzenesulfonamide
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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