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BioLiP

PDB CCD ID: 6W1
Number of entries in BioLiP: 1
Chemical formula: C26 H27 N3 O3 S
InChI: InChI=1S/C26H27N3O3S/c1-29-23-11-13-33-25(23)14-24(29)26(30)28-22-5-3-2-4-19(22)17-32-21-8-6-20(7-9-21)31-16-18-10-12-27-15-18/h2-9,11,13-14,18,27H,10,12,15-17H2,1H3,(H,28,30)/t18-/m1/s1
InChIKey: OAZVHMYGOGQYLZ-GOSISDBHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5Cn1c2ccsc2cc1C(=O)Nc3ccccc3COc4ccc(cc4)OC[C@@H]5CCNC5
CACTVS 3.385Cn1c(cc2sccc12)C(=O)Nc3ccccc3COc4ccc(OC[C@@H]5CCNC5)cc4
OpenEye OEToolkits 2.0.5Cn1c2ccsc2cc1C(=O)Nc3ccccc3COc4ccc(cc4)OCC5CCNC5
CACTVS 3.385Cn1c(cc2sccc12)C(=O)Nc3ccccc3COc4ccc(OC[CH]5CCNC5)cc4
Name:4-methyl-~{N}-[2-[[4-[[(3~{R})-pyrrolidin-3-yl]methoxy]phenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide
ChEMBL: CHEMBL4081995
ZINC: ZINC000584905102
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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