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BioLiP

PDB CCD ID: 8FT
Number of entries in BioLiP: 1
Chemical formula: C26 H31 F N6 O3
InChI: InChI=1S/C26H31FN6O3/c1-4-33-15-16-8-5-9-17(22(16)26(33)35)25(34)30-18(10-7-13-29-21(28)14-27)24-31-23-19(32(24)2)11-6-12-20(23)36-3/h5-6,8-9,11-12,18H,4,7,10,13-15H2,1-3H3,(H2,28,29)(H,30,34)/t18-/m0/s1
InChIKey: OVAMJGKJUQRQOY-SFHVURJKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCN1Cc2cccc(C(=O)N[CH](CCCNC(=N)CF)c3nc4c(OC)cccc4n3C)c2C1=O
CACTVS 3.385CCN1Cc2cccc(C(=O)N[C@@H](CCCNC(=N)CF)c3nc4c(OC)cccc4n3C)c2C1=O
OpenEye OEToolkits 2.0.6CCN1Cc2cccc(c2C1=O)C(=O)NC(CCCNC(=N)CF)c3nc4c(n3C)cccc4OC
OpenEye OEToolkits 2.0.6[H]/N=C(\CF)/NCCC[C@@H](c1nc2c(n1C)cccc2OC)NC(=O)c3cccc4c3C(=O)N(C4)CC
Name:2-ethyl-~{N}-[(1~{S})-4-(2-fluoranylethanimidoylamino)-1-(4-methoxy-1-methyl-benzimidazol-2-yl)butyl]-3-oxidanylidene-1~{H}-isoindole-4-carboxamide
ChEMBL: CHEMBL4210993
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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