SEQ2FUN

BioLiP

PDB CCD ID: A1ILI
Number of entries in BioLiP: 1
Chemical formula: C30 H32 N8 O3
InChI: InChI=1S/C30H32N8O3/c1-4-12-32-28(40)20-9-10-26-25(16-20)34-30(38(26)23-8-6-7-14-37(19-23)27(39)5-2)35-29(41)21-11-13-31-24(15-21)22-17-33-36(3)18-22/h1,9-11,13,15-18,23H,5-8,12,14,19H2,2-3H3,(H,32,40)(H,34,35,41)
InChIKey: YMKWVJVWWTXZDF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC(=O)N1CCCC[CH](C1)n2c(NC(=O)c3ccnc(c3)c4cnn(C)c4)nc5cc(ccc25)C(=O)NCC#C
OpenEye OEToolkits 2.0.7CCC(=O)N1CCCCC(C1)n2c3ccc(cc3nc2NC(=O)c4ccnc(c4)c5cnn(c5)C)C(=O)NCC#C
OpenEye OEToolkits 2.0.7CCC(=O)N1CCCC[C@H](C1)n2c3ccc(cc3nc2NC(=O)c4ccnc(c4)c5cnn(c5)C)C(=O)NCC#C
CACTVS 3.385CCC(=O)N1CCCC[C@H](C1)n2c(NC(=O)c3ccnc(c3)c4cnn(C)c4)nc5cc(ccc25)C(=O)NCC#C
Name:2-[[2-(1-methylpyrazol-4-yl)pyridin-4-yl]carbonylamino]-1-[(3~{R})-1-propanoylazepan-3-yl]-~{N}-prop-2-ynyl-benzimidazole-5-carboxamide
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).