SEQ2FUN

BioLiP

PDB CCD ID: J3M
Number of entries in BioLiP: 1
Chemical formula: C30 H29 N O4
InChI: InChI=1S/C30H29NO4/c1-30(2,3)35-28(29(32)33)25-22-13-7-8-14-23(22)26(19-10-5-4-6-11-19)31-27(25)21-15-16-24-20(18-21)12-9-17-34-24/h4-8,10-11,13-16,18,28H,9,12,17H2,1-3H3,(H,32,33)/t28-/m0/s1
InChIKey: GRBTZWPTEUUFTN-NDEPHWFRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)(C)OC(c1c2ccccc2c(nc1c3ccc4c(c3)CCCO4)c5ccccc5)C(=O)O
OpenEye OEToolkits 2.0.6CC(C)(C)O[C@@H](c1c2ccccc2c(nc1c3ccc4c(c3)CCCO4)c5ccccc5)C(=O)O
CACTVS 3.385CC(C)(C)O[CH](C(O)=O)c1c2ccccc2c(nc1c3ccc4OCCCc4c3)c5ccccc5
CACTVS 3.385CC(C)(C)O[C@H](C(O)=O)c1c2ccccc2c(nc1c3ccc4OCCCc4c3)c5ccccc5
ACDLabs 12.01c2(c(nc(c1ccccc1)c3ccccc23)c4ccc5c(c4)CCCO5)C(OC(C)(C)C)C(O)=O
Name:(2S)-tert-butoxy[3-(3,4-dihydro-2H-1-benzopyran-6-yl)-1-phenylisoquinolin-4-yl]acetic acid
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).