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BioLiP

PDB CCD ID: 0FY
Number of entries in BioLiP: 1
Chemical formula: C27 H32 F N10 O S
InChI: InChI=1S/C27H29FN10OS/c1-17-4-3-7-36(12-17)15-20-8-25(40-35-20)34-26-27-30-11-23(38(27)13-18(2)32-26)19-9-31-37(14-19)16-24(39)33-22-5-6-29-10-21(22)28/h5-6,8-11,13-14,17H,3-4,7,12,15-16H2,1-2H3,(H,32,34)(H,29,33,39)/p+3/t17-/m1/s1
InChIKey: PBHYAPKEUOBQSL-QGZVFWFLSA-Q
SMILES:
SoftwareSMILES
CACTVS 3.370C[CH]1CCC[NH+](C1)Cc2cc(Nc3nc(C)cn4c(c[nH+]c34)c5cnn(CC(=O)Nc6cc[nH+]cc6F)c5)sn2
CACTVS 3.370C[C@@H]1CCC[NH+](C1)Cc2cc(Nc3nc(C)cn4c(c[nH+]c34)c5cnn(CC(=O)Nc6cc[nH+]cc6F)c5)sn2
ACDLabs 12.01Fc1c[nH+]ccc1NC(=O)Cn2ncc(c2)c3c[nH+]c4n3cc(nc4Nc5snc(c5)C[NH+]6CC(C)CCC6)C
OpenEye OEToolkits 1.7.6Cc1cn2c(c[nH+]c2c(n1)Nc3cc(ns3)C[NH+]4CCCC(C4)C)c5cnn(c5)CC(=O)Nc6cc[nH+]cc6F
OpenEye OEToolkits 1.7.6Cc1cn2c(c[nH+]c2c(n1)Nc3cc(ns3)C[NH+]4CCC[C@H](C4)C)c5cnn(c5)CC(=O)Nc6cc[nH+]cc6F
Name:3-(1-{2-[(3-fluoropyridinium-4-yl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-6-methyl-8-[(3-{[(1R,3R)-3-methylpiperidinium-1-yl]methyl}-1,2-thiazol-5-yl)amino]imidazo[1,2-a]pyrazin-1-ium
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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