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BioLiP

PDB CCD ID: SD1
Number of entries in BioLiP: 1
Chemical formula: C27 H31 N3 O5
InChI: InChI=1S/C27H31N3O5/c1-15-9-19-21(13-27(2,3)14-22(19)31)30(15)17-7-8-18(26(28)32)20(12-17)29-16-10-23(33-4)25(35-6)24(11-16)34-5/h7-12,29H,13-14H2,1-6H3,(H2,28,32)
InChIKey: ONWOLFRMYZHLEQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1cc2c(n1c3ccc(c(c3)Nc4cc(c(c(c4)OC)OC)OC)C(=O)N)CC(CC2=O)(C)C
CACTVS 3.370COc1cc(Nc2cc(ccc2C(N)=O)n3c(C)cc4C(=O)CC(C)(C)Cc34)cc(OC)c1OC
ACDLabs 12.01O=C(N)c2ccc(cc2Nc1cc(OC)c(OC)c(OC)c1)n4c(cc3C(=O)CC(Cc34)(C)C)C
Name:2-[(3,4,5-trimethoxyphenyl)amino]-4-(2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)benzamide
ChEMBL: CHEMBL562990
ZINC: ZINC000036487671
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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