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BioLiP

PDB CCD ID: ZCF
Number of entries in BioLiP: 1
Chemical formula: C21 H27 N5 O
InChI: InChI=1S/C21H27N5O/c1-16-6-8-18(9-7-16)21(10-4-5-11-21)20-23-19(27-24-20)15-25(2)13-17-12-22-26(3)14-17/h6-9,12,14H,4-5,10-11,13,15H2,1-3H3
InChIKey: PYOPUXIDJFMOTI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(Cc1cnn(C)c1)Cc2onc(n2)C3(CCCC3)c4ccc(C)cc4
ACDLabs 12.01Cn1cc(cn1)CN(C)Cc1nc(no1)C1(CCCC1)c1ccc(C)cc1
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)C2(CCCC2)c3nc(on3)CN(C)Cc4cnn(c4)C
Name:N-methyl-1-{3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]methanamine
ChEMBL: CHEMBL1598041
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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