SEQ2FUN

BioLiP

PDB CCD ID: 8FW
Number of entries in BioLiP: 1
Chemical formula: C22 H22 N6 O2
InChI: InChI=1S/C22H22N6O2/c1-13(23)24-11-5-10-18(20-26-16-8-2-3-9-17(16)27-20)28-21(29)15-7-4-6-14-12-25-22(30)19(14)15/h2-4,6-9,12,18H,5,10-11H2,1H3,(H2,23,24)(H,26,27)(H,28,29)/t18-/m0/s1
InChIKey: YBTBNNSKYRVVMF-SFHVURJKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=N)NCCC[C@H](NC(=O)c1cccc2C=NC(=O)c12)c3[nH]c4ccccc4n3
OpenEye OEToolkits 2.0.6CC(=N)NCCCC(c1[nH]c2ccccc2n1)NC(=O)c3cccc4c3C(=O)N=C4
OpenEye OEToolkits 2.0.6[H]/N=C(\C)/NCCC[C@@H](c1[nH]c2ccccc2n1)NC(=O)c3cccc4c3C(=O)N=C4
CACTVS 3.385CC(=N)NCCC[CH](NC(=O)c1cccc2C=NC(=O)c12)c3[nH]c4ccccc4n3
Name:~{N}-[(1~{S})-1-(1~{H}-benzimidazol-2-yl)-4-(ethanimidoylamino)butyl]-3-oxidanylidene-isoindole-4-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).