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BioLiP

PDB CCD ID: A1ITI
Number of entries in BioLiP: 2
Chemical formula: C25 H29 Br N4 O2 S
InChI: InChI=1S/C25H29BrN4O2S/c1-3-17-13-19(26)6-5-18(17)16-30-11-10-29(9-7-22(30)24(31)28-4-2)25(32)21-14-27-15-23-20(21)8-12-33-23/h5-6,8,12-15,22H,3-4,7,9-11,16H2,1-2H3,(H,28,31)/t22-/m1/s1
InChIKey: XJUPLZSRHVEZGN-JOCHJYFZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCc1cc(ccc1CN2CCN(CCC2C(=O)NCC)C(=O)c3cncc4c3ccs4)Br
CACTVS 3.385CCNC(=O)[C@H]1CCN(CCN1Cc2ccc(Br)cc2CC)C(=O)c3cncc4sccc34
OpenEye OEToolkits 2.0.7CCc1cc(ccc1CN2CCN(CC[C@@H]2C(=O)NCC)C(=O)c3cncc4c3ccs4)Br
CACTVS 3.385CCNC(=O)[CH]1CCN(CCN1Cc2ccc(Br)cc2CC)C(=O)c3cncc4sccc34
Name:(5~{R})-4-[(4-bromanyl-2-ethyl-phenyl)methyl]-~{N}-ethyl-1-thieno[2,3-c]pyridin-4-ylcarbonyl-1,4-diazepane-5-carboxamide
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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