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BioLiP

PDB CCD ID: 3UR
Number of entries in BioLiP: 1
Chemical formula: C22 H20 F2 N6
InChI: InChI=1S/C22H20F2N6/c23-16-4-1-5-17(24)21(16)13-6-7-18-15(9-13)22(29-28-18)19-10-26-11-20(27-19)30-8-2-3-14(25)12-30/h1,4-7,9-11,14H,2-3,8,12,25H2,(H,28,29)/t14-/m0/s1
InChIKey: HWIDISMNBLRQNP-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Fc5cccc(F)c5c3cc4c(c2nc(N1CCCC(N)C1)cnc2)nnc4cc3
CACTVS 3.385N[C@H]1CCCN(C1)c2cncc(n2)c3[nH]nc4ccc(cc34)c5c(F)cccc5F
CACTVS 3.385N[CH]1CCCN(C1)c2cncc(n2)c3[nH]nc4ccc(cc34)c5c(F)cccc5F
OpenEye OEToolkits 1.7.6c1cc(c(c(c1)F)c2ccc3c(c2)c([nH]n3)c4cncc(n4)N5CCCC(C5)N)F
OpenEye OEToolkits 1.7.6c1cc(c(c(c1)F)c2ccc3c(c2)c([nH]n3)c4cncc(n4)N5CCC[C@@H](C5)N)F
Name:(3S)-1-{6-[5-(2,6-difluorophenyl)-2H-indazol-3-yl]pyrazin-2-yl}piperidin-3-amine
ZINC: ZINC000150156167
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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