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BioLiP

PDB CCD ID: Y97
Number of entries in BioLiP: 2
Chemical formula: C28 H34 N4 O2 S
InChI: InChI=1S/C28H34N4O2S/c1-18-6-7-22(32-24-14-29-15-24)13-26(18)28(33)31-19(2)20-4-3-5-21(12-20)27-9-8-25(35-27)16-30-23-10-11-34-17-23/h3-9,12-13,19,23-24,29-30,32H,10-11,14-17H2,1-2H3,(H,31,33)/t19-,23-/m1/s1
InChIKey: JZRRCGQQCZGHEA-AUSIDOKSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](NC(=O)c1cc(NC2CNC2)ccc1C)c3cccc(c3)c4sc(CN[CH]5CCOC5)cc4
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C(=O)N[C@H](C)c2cccc(c2)c3ccc(s3)CN[C@@H]4CCOC4)NC5CNC5
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C(=O)NC(C)c2cccc(c2)c3ccc(s3)CNC4CCOC4)NC5CNC5
CACTVS 3.385C[C@@H](NC(=O)c1cc(NC2CNC2)ccc1C)c3cccc(c3)c4sc(CN[C@@H]5CCOC5)cc4
Name:5-(azetidin-3-ylamino)-2-methyl-~{N}-[(1~{R})-1-[3-[5-[[[(3~{R})-oxolan-3-yl]amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide
ChEMBL: CHEMBL5183892
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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