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BioLiP

PDB CCD ID: 6X0
Number of entries in BioLiP: 1
Chemical formula: C29 H33 N3 O4 S
InChI: InChI=1S/C29H33N3O4S/c1-3-32-26-12-14-37-28(26)15-27(32)29(33)31-25-6-4-5-21(18-34-2)24(25)19-36-23-9-7-22(8-10-23)35-17-20-11-13-30-16-20/h4-10,12,14-15,20,30H,3,11,13,16-19H2,1-2H3,(H,31,33)/t20-/m1/s1
InChIKey: XTIUXFVWQDSKHY-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5CCn1c2ccsc2cc1C(=O)Nc3cccc(c3COc4ccc(cc4)OCC5CCNC5)COC
CACTVS 3.385CCn1c(cc2sccc12)C(=O)Nc3cccc(COC)c3COc4ccc(OC[C@@H]5CCNC5)cc4
CACTVS 3.385CCn1c(cc2sccc12)C(=O)Nc3cccc(COC)c3COc4ccc(OC[CH]5CCNC5)cc4
OpenEye OEToolkits 2.0.5CCn1c2ccsc2cc1C(=O)Nc3cccc(c3COc4ccc(cc4)OC[C@@H]5CCNC5)COC
Name:4-ethyl-~{N}-[3-(methoxymethyl)-2-[[4-[[(3~{R})-pyrrolidin-3-yl]methoxy]phenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide
ChEMBL: CHEMBL4069817
ZINC: ZINC000584905237
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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