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BioLiP

PDB CCD ID: 4K1
Number of entries in BioLiP: 1
Chemical formula: C29 H31 F N6 O3
InChI: InChI=1S/C29H31FN6O3/c1-4-38-19-13-22(25(30)24(14-19)39-16(2)3)26(35-18-11-9-17(10-12-18)27(31)32)29-34-15-23(36-29)20-7-5-6-8-21(20)28(33)37/h5-16,26,35H,4H2,1-3H3,(H3,31,32)(H2,33,37)(H,34,36)/t26-/m1/s1
InChIKey: KAQSSNYVMPKBOO-AREMUKBSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2[H]/N=C(\c1ccc(cc1)N[C@H](c2cc(cc(c2F)OC(C)C)OCC)c3[nH]cc(n3)c4ccccc4C(=O)N)/N
CACTVS 3.385CCOc1cc(OC(C)C)c(F)c(c1)[CH](Nc2ccc(cc2)C(N)=N)c3[nH]cc(n3)c4ccccc4C(N)=O
CACTVS 3.385CCOc1cc(OC(C)C)c(F)c(c1)[C@@H](Nc2ccc(cc2)C(N)=N)c3[nH]cc(n3)c4ccccc4C(N)=O
OpenEye OEToolkits 1.9.2CCOc1cc(c(c(c1)OC(C)C)F)C(c2[nH]cc(n2)c3ccccc3C(=O)N)Nc4ccc(cc4)C(=N)N
Name:2-[2-[(R)-[(4-carbamimidoylphenyl)amino]-(5-ethoxy-2-fluoranyl-3-propan-2-yloxy-phenyl)methyl]-1H-imidazol-4-yl]benzamide
ZINC: ZINC000200943509
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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