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BioLiP Library

PDB CCD ID: 4SH
Number of entries in BioLiP: 1
Chemical formula: C22 H27 N3 O3 S
InChI: InChI=1S/C22H27N3O3S/c26-19(15-25-10-12-28-13-11-25)24-22-20(17-8-4-5-9-18(17)29-22)21(27)23-14-16-6-2-1-3-7-16/h1-3,6-7H,4-5,8-15H2,(H,23,27)(H,24,26)
InChIKey: JZNVWORYNPPJSO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1ccc(cc1)CNC(=O)c2c3c(sc2NC(=O)CN4CCOCC4)CCCC3
CACTVS 3.370O=C(CN1CCOCC1)Nc2sc3CCCCc3c2C(=O)NCc4ccccc4
ACDLabs 12.01O=C(c1c3c(sc1NC(=O)CN2CCOCC2)CCCC3)NCc4ccccc4
Name:N-benzyl-2-[(morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
ZINC: ZINC000020419017
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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