SEQ2FUN

BioLiP

PDB CCD ID: A1AH6
Number of entries in BioLiP: 4
Chemical formula: C31 H32 N4 O4
InChI: InChI=1S/C31H32N4O4/c1-21(24-8-4-3-5-9-24)19-39-26-11-12-27-22(2)35(30(36)28(27)16-26)13-14-38-31(37)33-17-23-7-6-10-25(15-23)29-18-32-20-34-29/h3-12,15-16,18,20-22H,13-14,17,19H2,1-2H3,(H,32,34)(H,33,37)/t21-,22-/m1/s1
InChIKey: KJRRRXDHRVEMIE-FGZHOGPDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H]1c2ccc(cc2C(=O)N1CCOC(=O)NCc3cccc(c3)c4c[nH]cn4)OC[C@H](C)c5ccccc5
OpenEye OEToolkits 2.0.7CC1c2ccc(cc2C(=O)N1CCOC(=O)NCc3cccc(c3)c4c[nH]cn4)OCC(C)c5ccccc5
CACTVS 3.385C[C@H](COc1ccc2[C@@H](C)N(CCOC(=O)NCc3cccc(c3)c4c[nH]cn4)C(=O)c2c1)c5ccccc5
ACDLabs 12.01CC(COc1cc2C(=O)N(CCOC(=O)NCc3cccc(c3)c3c[NH]cn3)C(C)c2cc1)c1ccccc1
CACTVS 3.385C[CH](COc1ccc2[CH](C)N(CCOC(=O)NCc3cccc(c3)c4c[nH]cn4)C(=O)c2c1)c5ccccc5
Name:2-{(1R)-1-methyl-3-oxo-5-[(2S)-2-phenylpropoxy]-1,3-dihydro-2H-isoindol-2-yl}ethyl {[(3M)-3-(1H-imidazol-4-yl)phenyl]methyl}carbamate
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).