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BioLiP

PDB CCD ID: 3U1
Number of entries in BioLiP: 1
Chemical formula: C24 H21 F2 N5 O
InChI: InChI=1S/C24H21F2N5O/c25-16-2-1-3-17(26)22(16)14-4-5-18-15(10-14)23(31-30-18)19-11-28-13-21(29-19)32-20-12-27-9-8-24(20)6-7-24/h1-5,10-11,13,20,27H,6-9,12H2,(H,30,31)/t20-/m0/s1
InChIKey: FCGLYPSBPNFQRF-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(c(c(c1)F)c2ccc3c(c2)c(n[nH]3)c4cncc(n4)O[C@H]5CNCCC56CC6)F
ACDLabs 12.01Fc6cccc(F)c6c1cc2c(cc1)nnc2c5nc(OC4C3(CC3)CCNC4)cnc5
CACTVS 3.385Fc1cccc(F)c1c2ccc3[nH]nc(c4cncc(O[CH]5CNCCC56CC6)n4)c3c2
CACTVS 3.385Fc1cccc(F)c1c2ccc3[nH]nc(c4cncc(O[C@H]5CNCCC56CC6)n4)c3c2
OpenEye OEToolkits 1.9.2c1cc(c(c(c1)F)c2ccc3c(c2)c(n[nH]3)c4cncc(n4)OC5CNCCC56CC6)F
Name:3-{6-[(4R)-6-azaspiro[2.5]oct-4-yloxy]pyrazin-2-yl}-5-(2,6-difluorophenyl)-1H-indazole
ChEMBL: CHEMBL3393706
ZINC: ZINC000150136037
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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