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BioLiP Library

PDB CCD ID: EZX
Number of entries in BioLiP: 2
Chemical formula: C23 H24 F N3 O
InChI: InChI=1S/C23H24FN3O/c24-18-8-6-16(7-9-18)22(28)5-2-10-26-11-12-27-19(15-26)13-17-14-25-20-3-1-4-21(27)23(17)20/h1,3-4,6-9,14,19,25H,2,5,10-13,15H2/t19-/m1/s1
InChIKey: QNGJKKMQTDOCDJ-LJQANCHMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c3c(c1)N4CCN(C[C@H]4Cc3c[nH]2)CCCC(=O)c5ccc(cc5)F
CACTVS 3.385Fc1ccc(cc1)C(=O)CCCN2CCN3[CH](C2)Cc4c[nH]c5cccc3c45
CACTVS 3.385Fc1ccc(cc1)C(=O)CCCN2CCN3[C@@H](C2)Cc4c[nH]c5cccc3c45
OpenEye OEToolkits 2.0.7c1cc2c3c(c1)N4CCN(CC4Cc3c[nH]2)CCCC(=O)c5ccc(cc5)F
Name:1-(4-fluorophenyl)-4-[(7R)-2,5,11-triazatetracyclo[7.6.1.0^2,7.0^12,16]hexadeca-1(15),9,12(16),13-tetraen-5-yl]butan-1-one
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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