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BioLiP

PDB CCD ID: KUV
Number of entries in BioLiP: 2
Chemical formula: C20 H22 F3 N7 O S
InChI: InChI=1S/C20H22F3N7OS/c1-29-20(30-7-5-10(21)13(24)6-8-30)14(9-26-29)27-18(31)16-17(25)32-19(28-16)15-11(22)3-2-4-12(15)23/h2-4,9-10,13H,5-8,24-25H2,1H3,(H,27,31)/t10-,13-/m1/s1
InChIKey: NHXVGMQFCYBLTL-ZWNOBZJWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1ncc(NC(=O)c2nc(sc2N)c3c(F)cccc3F)c1N4CC[C@@H](N)[C@H](F)CC4
OpenEye OEToolkits 2.0.6Cn1c(c(cn1)NC(=O)c2c(sc(n2)c3c(cccc3F)F)N)N4CC[C@H]([C@@H](CC4)F)N
CACTVS 3.385Cn1ncc(NC(=O)c2nc(sc2N)c3c(F)cccc3F)c1N4CC[CH](N)[CH](F)CC4
ACDLabs 12.01n3(c(c(NC(c2nc(c1c(cccc1F)F)sc2N)=O)cn3)N4CCC(C(F)CC4)N)C
OpenEye OEToolkits 2.0.6Cn1c(c(cn1)NC(=O)c2c(sc(n2)c3c(cccc3F)F)N)N4CCC(C(CC4)F)N
Name:5-amino-N-{5-[(4R,5R)-4-amino-5-fluoroazepan-1-yl]-1-methyl-1H-pyrazol-4-yl}-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
ChEMBL: CHEMBL3648680
ZINC: ZINC000169699294
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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