SEQ2FUN

BioLiP

PDB CCD ID: A1BEL
Number of entries in BioLiP: 1
Chemical formula: C29 H33 N5 O2
InChI: InChI=1S/C29H33N5O2/c1-19-11-12-23(36-18-22-8-7-13-33(22)3)14-25(19)29(35)31-20(2)26-15-28(21-16-30-34(4)17-21)32-27-10-6-5-9-24(26)27/h5-6,9-12,14-17,20,22H,7-8,13,18H2,1-4H3,(H,31,35)/t20-,22-/m0/s1
InChIKey: GITYEDNQATVLCR-UNMCSNQZSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52Cn1cc(cn1)c1nc2ccccc2c(c1)C(C)NC(=O)c1cc(OCC2CCCN2C)ccc1C
CACTVS 3.385C[CH](NC(=O)c1cc(OC[CH]2CCCN2C)ccc1C)c3cc(nc4ccccc34)c5cnn(C)c5
OpenEye OEToolkits 3.1.0.0Cc1ccc(cc1C(=O)NC(C)c2cc(nc3c2cccc3)c4cnn(c4)C)OCC5CCCN5C
CACTVS 3.385C[C@@H](NC(=O)c1cc(OC[C@@H]2CCCN2C)ccc1C)c3cc(nc4ccccc34)c5cnn(C)c5
OpenEye OEToolkits 3.1.0.0Cc1ccc(cc1C(=O)N[C@H](C)c2cc(nc3c2cccc3)c4cnn(c4)C)OC[C@@H]5CCCN5C
Name:2-methyl-N-{(1S)-1-[(2P)-2-(1-methyl-1H-pyrazol-4-yl)quinolin-4-yl]ethyl}-5-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}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).