SEQ2FUN

BioLiP

PDB CCD ID: 5XH
Number of entries in BioLiP: 17
Chemical formula: C27 H34 N6 O2
InChI: InChI=1S/C27H34N6O2/c1-19-9-7-11-23-25(19)33(27(29-23)30-26(35)21-13-14-28-20(2)17-21)22-10-5-6-16-32(18-22)24(34)12-8-15-31(3)4/h7-9,11-14,17,22H,5-6,10,15-16,18H2,1-4H3,(H,29,30,35)/b12-8+/t22-/m1/s1
InChIKey: SKLAQDNYYXAFGK-QWDXWUACSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cc1cccc2c1n(c(n2)NC(=O)c3ccnc(c3)C)C4CCCCN(C4)C(=O)C=CCN(C)C
OpenEye OEToolkits 2.0.4Cc1cccc2c1n(c(n2)NC(=O)c3ccnc(c3)C)[C@@H]4CCCCN(C4)C(=O)C=CCN(C)C
CACTVS 3.385CN(C)C/C=C/C(=O)N1CCCC[C@H](C1)n2c(NC(=O)c3ccnc(C)c3)nc4cccc(C)c24
CACTVS 3.385CN(C)CC=CC(=O)N1CCCC[CH](C1)n2c(NC(=O)c3ccnc(C)c3)nc4cccc(C)c24
Name:~{N}-[1-[(3~{R})-1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methyl-benzimidazol-2-yl]-2-methyl-pyridine-4-carboxamide
ChEMBL: CHEMBL3960167
ZINC: ZINC000210619361
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).