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BioLiP

PDB CCD ID: 6A6
Number of entries in BioLiP: 1
Chemical formula: C19 H19 F N4 O
InChI: InChI=1S/C19H19FN4O/c20-14-7-4-12(5-8-14)17-3-1-2-10-24(17)19(25)13-6-9-16-15(11-13)18(21)23-22-16/h4-9,11,17H,1-3,10H2,(H3,21,22,23)/t17-/m0/s1
InChIKey: VXYMGUGNDZARSZ-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1n[nH]c2ccc(cc12)C(=O)N3CCCC[C@H]3c4ccc(F)cc4
OpenEye OEToolkits 2.0.4c1cc(ccc1C2CCCCN2C(=O)c3ccc4c(c3)c(n[nH]4)N)F
CACTVS 3.385Nc1n[nH]c2ccc(cc12)C(=O)N3CCCC[CH]3c4ccc(F)cc4
OpenEye OEToolkits 2.0.4c1cc(ccc1[C@@H]2CCCCN2C(=O)c3ccc4c(c3)c(n[nH]4)N)F
ACDLabs 12.01c4(ccc(C3N(C(c1ccc2c(c1)c(nn2)N)=O)CCCC3)cc4)F
Name:(3-amino-1H-indazol-5-yl)[(2S)-2-(4-fluorophenyl)piperidin-1-yl]methanone
ChEMBL: CHEMBL3984494
ZINC: ZINC000584904889
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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