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BioLiP

PDB CCD ID: IGV
Number of entries in BioLiP: 1
Chemical formula: C33 H28 F2 N8 O4 S
InChI: InChI=1S/C33H28F2N8O4S/c1-2-29(44)42-14-13-23(18-42)47-33-25-16-22(17-36-32(25)38-39-33)28-19-43(41-37-28)31-26(34)11-12-27(30(31)35)40-48(45,46)24-10-6-9-21(15-24)20-7-4-3-5-8-20/h3-12,15-17,19,23,40H,2,13-14,18H2,1H3,(H,36,38,39)/t23-/m0/s1
InChIKey: MKXHLTDMQUDXEC-QHCPKHFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC(=O)N1CC[CH](C1)Oc2n[nH]c3ncc(cc23)c4cn(nn4)c5c(F)ccc(N[S](=O)(=O)c6cccc(c6)c7ccccc7)c5F
OpenEye OEToolkits 2.0.7CCC(=O)N1CCC(C1)Oc2c3cc(cnc3[nH]n2)c4cn(nn4)c5c(ccc(c5F)NS(=O)(=O)c6cccc(c6)c7ccccc7)F
CACTVS 3.385CCC(=O)N1CC[C@@H](C1)Oc2n[nH]c3ncc(cc23)c4cn(nn4)c5c(F)ccc(N[S](=O)(=O)c6cccc(c6)c7ccccc7)c5F
OpenEye OEToolkits 2.0.7CCC(=O)N1CC[C@@H](C1)Oc2c3cc(cnc3[nH]n2)c4cn(nn4)c5c(ccc(c5F)NS(=O)(=O)c6cccc(c6)c7ccccc7)F
Name:~{N}-[2,4-bis(fluoranyl)-3-[4-[3-[(3~{S})-1-propanoylpyrrolidin-3-yl]oxy-1~{H}-pyrazolo[3,4-b]pyridin-5-yl]-1,2,3-triazol-1-yl]phenyl]-3-phenyl-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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