SEQ2FUN

BioLiP

PDB CCD ID: Y2I
Number of entries in BioLiP: 1
Chemical formula: C30 H36 N6 O2
InChI: InChI=1S/C30H36N6O2/c1-20-6-9-28(38-11-10-34(3)4)15-29(20)30(37)33-21(2)22-12-23(25-16-31-35(5)18-25)14-24(13-22)26-17-32-36(19-26)27-7-8-27/h6,9,12-19,21,27H,7-8,10-11H2,1-5H3,(H,33,37)
InChIKey: IVASDCDNDJPYPH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C(=O)NC(C)c2cc(cc(c2)c3cnn(c3)C4CC4)c5cnn(c5)C)OCCN(C)C
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C(=O)N[C@H](C)c2cc(cc(c2)c3cnn(c3)C4CC4)c5cnn(c5)C)OCCN(C)C
CACTVS 3.385C[C@@H](NC(=O)c1cc(OCCN(C)C)ccc1C)c2cc(cc(c2)c3cnn(c3)C4CC4)c5cnn(C)c5
ACDLabs 12.01CN(C)CCOc1cc(c(C)cc1)C(=O)NC(C)c1cc(cc(c1)c1cn(nc1)C1CC1)c1cn(C)nc1
CACTVS 3.385C[CH](NC(=O)c1cc(OCCN(C)C)ccc1C)c2cc(cc(c2)c3cnn(c3)C4CC4)c5cnn(C)c5
Name:N-{(1R)-1-[(3P,5P)-3-(1-cyclopropyl-1H-pyrazol-4-yl)-5-(1-methyl-1H-pyrazol-4-yl)phenyl]ethyl}-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).