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BioLiP

PDB CCD ID: I50
Number of entries in BioLiP: 1
Chemical formula: C19 H21 Cl F3 N5 O2
InChI: InChI=1S/C19H21ClF3N5O2/c20-14-6-7-15(27-11-19(22,23)12-4-2-1-3-5-12)17(21)13(14)10-16(29)26-8-9-30-28-18(24)25/h1-7,27H,8-11H2,(H,26,29)(H4,24,25,28)
InChIKey: DZEJHPMTDNDECN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]/N=C(/N)\NOCCNC(=O)Cc1c(ccc(c1F)NCC(c2ccccc2)(F)F)Cl
OpenEye OEToolkits 1.5.0[H]N=C(N)NOCCNC(=O)Cc1c(ccc(c1F)NCC(c2ccccc2)(F)F)Cl
CACTVS 3.341NC(=N)NOCCNC(=O)Cc1c(F)c(NCC(F)(F)c2ccccc2)ccc1Cl
ACDLabs 10.04Clc1ccc(c(F)c1CC(=O)NCCONC(=[N@H])N)NCC(F)(F)c2ccccc2
Name:N-[2-({[amino(imino)methyl]amino}oxy)ethyl]-2-{6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl}acetamide
ChEMBL: CHEMBL401842
DrugBank: DB07946
ZINC: ZINC000034241908
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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