SEQ2FUN

BioLiP

PDB CCD ID: A1BEG
Number of entries in BioLiP: 1
Chemical formula: C30 H34 N6 O
InChI: InChI=1S/C30H34N6O/c1-19-9-10-22(36-17-23-11-12-24(18-36)35(23)4)13-26(19)30(37)32-20(2)27-14-29(21-15-31-34(3)16-21)33-28-8-6-5-7-25(27)28/h5-10,13-16,20,23-24H,11-12,17-18H2,1-4H3,(H,32,37)
InChIKey: WOYUEECHXFGKHF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0Cc1ccc(cc1C(=O)N[C@H](C)c2cc(nc3c2cccc3)c4cnn(c4)C)N5C[C@H]6CC[C@@H](C5)N6C
CACTVS 3.385C[C@@H](NC(=O)c1cc(ccc1C)N2C[C@H]3CC[C@@H](C2)N3C)c4cc(nc5ccccc45)c6cnn(C)c6
OpenEye OEToolkits 3.1.0.0Cc1ccc(cc1C(=O)NC(C)c2cc(nc3c2cccc3)c4cnn(c4)C)N5CC6CCC(C5)N6C
CACTVS 3.385C[CH](NC(=O)c1cc(ccc1C)N2C[CH]3CC[CH](C2)N3C)c4cc(nc5ccccc45)c6cnn(C)c6
ACDLabs 14.52Cn1cc(cn1)c1nc2ccccc2c(c1)C(C)NC(=O)c1cc(ccc1C)N1CC2CCC(C1)N2C
Name:2-methyl-5-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-{(1R)-1-[(2P)-2-(1-methyl-1H-pyrazol-4-yl)quinolin-4-yl]ethyl}benzamide
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).