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BioLiP Library

PDB CCD ID: 6X5
Number of entries in BioLiP: 1
Chemical formula: C29 H33 N3 O4 S
InChI: InChI=1S/C29H33N3O4S/c1-3-34-18-21-5-4-6-25(31-29(33)27-15-28-26(32(27)2)12-14-37-28)24(21)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: SQSNNQXVJVEDMY-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCOCc1cccc(NC(=O)c2cc3sccc3n2C)c1COc4ccc(OC[C@@H]5CCNC5)cc4
OpenEye OEToolkits 2.0.5CCOCc1cccc(c1COc2ccc(cc2)OC[C@@H]3CCNC3)NC(=O)c4cc5c(n4C)ccs5
CACTVS 3.385CCOCc1cccc(NC(=O)c2cc3sccc3n2C)c1COc4ccc(OC[CH]5CCNC5)cc4
OpenEye OEToolkits 2.0.5CCOCc1cccc(c1COc2ccc(cc2)OCC3CCNC3)NC(=O)c4cc5c(n4C)ccs5
Name:~{N}-[3-(ethoxymethyl)-2-[[4-[[(3~{R})-pyrrolidin-3-yl]methoxy]phenoxy]methyl]phenyl]-4-methyl-thieno[3,2-b]pyrrole-5-carboxamide
ChEMBL: CHEMBL4090812
ZINC: ZINC000584905208
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)(download the PDF file).
  • 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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