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BioLiP

PDB CCD ID: A1AJC
Number of entries in BioLiP: 1
Chemical formula: C46 H56 F N9 O3
InChI: InChI=1S/C46H56FN9O3/c1-6-54(7-2)44(59)36-26-32(16-18-37(36)47)38-28-41(52-45(51-38)49-30-46(29-42(57)48-4)22-12-9-13-23-46)53(5)34-20-24-55(25-21-34)43(58)33-17-19-40-39(27-33)50-31(3)56(40)35-14-10-8-11-15-35/h8,10-11,14-19,26-28,34H,6-7,9,12-13,20-25,29-30H2,1-5H3,(H,48,57)(H,49,51,52)
InChIKey: HMDXTOLTWKZGHP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCN(CC)C(=O)c1cc(ccc1F)c2cc(nc(n2)NCC3(CCCCC3)CC(=O)NC)N(C)C4CCN(CC4)C(=O)c5ccc6c(c5)nc(n6c7ccccc7)C
ACDLabs 12.01O=C(c1ccc2n(c3ccccc3)c(C)nc2c1)N1CCC(CC1)N(C)c1cc(nc(NCC2(CC(=O)NC)CCCCC2)n1)c1ccc(F)c(c1)C(=O)N(CC)CC
CACTVS 3.385CCN(CC)C(=O)c1cc(ccc1F)c2cc(nc(NCC3(CCCCC3)CC(=O)NC)n2)N(C)C4CCN(CC4)C(=O)c5ccc6n(c(C)nc6c5)c7ccccc7
Name:(5P)-N,N-diethyl-2-fluoro-5-(2-[({1-[2-(methylamino)-2-oxoethyl]cyclohexyl}methyl)amino]-6-{methyl[1-(2-methyl-1-phenyl-1H-1,3-benzimidazole-5-carbonyl)piperidin-4-yl]amino}pyrimidin-4-yl)benzamide
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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