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BioLiP Library

PDB CCD ID: A1AV2
Number of entries in BioLiP: 5
Chemical formula: C25 H24 Cl2 N6 O3 S
InChI: InChI=1S/C25H24Cl2N6O3S/c1-15(23-19(26)9-28-10-20(23)27)36-17-4-5-21-18(7-17)24(31-30-21)16-3-6-22(29-8-16)32-11-25(12-32)13-33(14-25)37(2,34)35/h3-10,15H,11-14H2,1-2H3,(H,30,31)/t15-/m1/s1
InChIKey: JOAFWIHZEBKYQK-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CS(=O)(=O)N1CC2(CN(C2)c2ccc(cn2)c2n[NH]c3ccc(cc32)OC(C)c2c(Cl)cncc2Cl)C1
CACTVS 3.385C[C@@H](Oc1ccc2[nH]nc(c3ccc(nc3)N4CC5(C4)CN(C5)[S](C)(=O)=O)c2c1)c6c(Cl)cncc6Cl
OpenEye OEToolkits 2.0.7C[C@H](c1c(cncc1Cl)Cl)Oc2ccc3c(c2)c(n[nH]3)c4ccc(nc4)N5CC6(C5)CN(C6)S(=O)(=O)C
CACTVS 3.385C[CH](Oc1ccc2[nH]nc(c3ccc(nc3)N4CC5(C4)CN(C5)[S](C)(=O)=O)c2c1)c6c(Cl)cncc6Cl
OpenEye OEToolkits 2.0.7CC(c1c(cncc1Cl)Cl)Oc2ccc3c(c2)c(n[nH]3)c4ccc(nc4)N5CC6(C5)CN(C6)S(=O)(=O)C
Name:(3P)-5-[(1R)-1-(3,5-dichloropyridin-4-yl)ethoxy]-3-{6-[6-(methanesulfonyl)-2,6-diazaspiro[3.3]heptan-2-yl]pyridin-3-yl}-1H-indazole
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)(download the PDF file).
  • 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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