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BioLiP Library

PDB CCD ID: G2J
Number of entries in BioLiP: 1
Chemical formula: C25 H27 N3 O2
InChI: InChI=1S/C25H27N3O2/c1-30-22-8-3-7-21(14-22)25(29)28(15-18-10-11-18)16-19-5-2-6-20(13-19)23-17-27-12-4-9-24(27)26-23/h2-3,5-8,13-14,17-18H,4,9-12,15-16H2,1H3
InChIKey: UVWAIBUOXKRXQY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cccc(c1)C(=O)N(CC2CC2)Cc3cccc(c3)c4cn5CCCc5n4
OpenEye OEToolkits 2.0.6COc1cccc(c1)C(=O)N(Cc2cccc(c2)c3cn4c(n3)CCC4)CC5CC5
ACDLabs 12.01O=C(N(CC1CC1)Cc4cccc(c3cn2CCCc2n3)c4)c5cccc(c5)OC
Name:N-(cyclopropylmethyl)-N-{[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl}-3-methoxybenzamide
ChEMBL: CHEMBL4294825
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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