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BioLiP Library

PDB CCD ID: 883
Number of entries in BioLiP: 2
Chemical formula: C19 H16 F N7 O
InChI: InChI=1S/C19H16FN7O/c1-2-22-19(28)27-18-25-15-8-11(12-6-13(20)10-21-9-12)7-14(16(15)26-18)17-23-4-3-5-24-17/h3-10H,2H2,1H3,(H3,22,25,26,27,28)
InChIKey: FKCGKEHVIVGGDU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCNC(=O)Nc1[nH]c2c(cc(cc2c3ncccn3)c4cncc(F)c4)n1
ACDLabs 12.01Fc4cc(c1cc3nc(NC(=O)NCC)nc3c(c1)c2ncccn2)cnc4
OpenEye OEToolkits 1.9.2CCNC(=O)Nc1[nH]c2c(cc(cc2n1)c3cc(cnc3)F)c4ncccn4
Name:1-ethyl-3-[5-(5-fluoropyridin-3-yl)-7-(pyrimidin-2-yl)-1H-benzimidazol-2-yl]urea
ChEMBL: CHEMBL3356986
ZINC: ZINC000102265291
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)(download the PDF file).
  • 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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