SEQ2FUN

BioLiP

PDB CCD ID: 7SK
Number of entries in BioLiP: 2
Chemical formula: C24 H27 N O4
InChI: InChI=1S/C24H27NO4/c1-24(2,3)29-22(23(26)27)21-20(17-9-5-6-10-18(17)25(21)4)16-11-12-19-15(14-16)8-7-13-28-19/h5-6,9-12,14,22H,7-8,13H2,1-4H3,(H,26,27)/t22-/m0/s1
InChIKey: JEETZBQOULTRJG-QFIPXVFZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)(C)O[C@@H](c1c(c2ccccc2n1C)c3ccc4c(c3)CCCO4)C(=O)O
OpenEye OEToolkits 2.0.6CC(C)(C)OC(c1c(c2ccccc2n1C)c3ccc4c(c3)CCCO4)C(=O)O
CACTVS 3.385Cn1c2ccccc2c(c3ccc4OCCCc4c3)c1[CH](OC(C)(C)C)C(O)=O
CACTVS 3.385Cn1c2ccccc2c(c3ccc4OCCCc4c3)c1[C@H](OC(C)(C)C)C(O)=O
ACDLabs 12.01C(=O)(O)C(c4c(c2ccc1OCCCc1c2)c3ccccc3n4C)OC(C)(C)C
Name:(2S)-tert-butoxy[3-(3,4-dihydro-2H-1-benzopyran-6-yl)-1-methyl-1H-indol-2-yl]acetic acid
ZINC: ZINC000584905394
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).