SEQ2FUN

BioLiP

PDB CCD ID: F0K
Number of entries in BioLiP: 2
Chemical formula: C31 H28 N6 O2
InChI: InChI=1S/C31H28N6O2/c1-36-16-21(33-18-36)17-37-11-10-20-7-6-19(12-28(20)37)14-32-15-27-29(24-4-2-3-5-26(24)34-27)30-25-13-22(38)8-9-23(25)31(39)35-30/h2-13,16,18,30,32,34,38H,14-15,17H2,1H3,(H,35,39)/t30-/m0/s1
InChIKey: JYEQLXOWWLNVDX-PMERELPUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cn1cc(nc1)Cn2ccc3c2cc(cc3)CNCc4c(c5ccccc5[nH]4)C6c7cc(ccc7C(=O)N6)O
CACTVS 3.385Cn1cnc(Cn2ccc3ccc(CNCc4[nH]c5ccccc5c4[CH]6NC(=O)c7ccc(O)cc67)cc23)c1
OpenEye OEToolkits 2.0.6Cn1cc(nc1)Cn2ccc3c2cc(cc3)CNCc4c(c5ccccc5[nH]4)[C@@H]6c7cc(ccc7C(=O)N6)O
CACTVS 3.385Cn1cnc(Cn2ccc3ccc(CNCc4[nH]c5ccccc5c4[C@H]6NC(=O)c7ccc(O)cc67)cc23)c1
Name:(3~{S})-3-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1~{H}-indol-3-yl]-5-oxidanyl-2,3-dihydroisoindol-1-one
ChEMBL: CHEMBL4750445
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).