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BioLiP

PDB CCD ID: GYL
Number of entries in BioLiP: 2
Chemical formula: C18 H17 Cl F N5 O
InChI: InChI=1S/C18H17ClFN5O/c1-2-16(26)22-12-6-3-5-11(9-12)17-23-18(25-24-17)21-10-13-14(19)7-4-8-15(13)20/h3-9H,2,10H2,1H3,(H,22,26)(H2,21,23,24,25)
InChIKey: RBMCVMVCNBYBCI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCC(=O)Nc1cccc(c1)c2nc([nH]n2)NCc3c(cccc3Cl)F
CACTVS 3.385CCC(=O)Nc1cccc(c1)c2n[nH]c(NCc3c(F)cccc3Cl)n2
ACDLabs 12.01c3(Cl)c(CNc2nc(c1cc(NC(CC)=O)ccc1)nn2)c(ccc3)F
Name:N-[3-(5-{[(2-chloro-6-fluorophenyl)methyl]amino}-1H-1,2,4-triazol-3-yl)phenyl]propanamide
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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