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BioLiP

PDB CCD ID: 5T9
Number of entries in BioLiP: 1
Chemical formula: C25 H29 Cl2 N5 O5 S
InChI: InChI=1S/C25H29Cl2N5O5S/c1-37-16-3-4-20(18(27)8-16)38(35,36)17-9-19(22(33)31-24(12-28)6-7-24)32(11-17)23(34)25(13-29-14-25)21-5-2-15(26)10-30-21/h2-5,8,10,12,17,19,28-29,35-36H,6-7,9,11,13-14H2,1H3,(H,31,33)/b28-12-/t17-,19+/m1/s1
InChIKey: FIOCGZWDGDSHLA-LPHCSBGTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4COc1ccc(c(c1)Cl)S(C2CC(N(C2)C(=O)C3(CNC3)c4ccc(cn4)Cl)C(=O)NC5(CC5)C=N)(O)O
OpenEye OEToolkits 2.0.4[H]/N=C\C1(CC1)NC(=O)[C@@H]2C[C@H](CN2C(=O)C3(CNC3)c4ccc(cn4)Cl)S(c5ccc(cc5Cl)OC)(O)O
CACTVS 3.385COc1ccc(c(Cl)c1)[S](O)(O)[C@@H]2C[C@H](N(C2)C(=O)C3(CNC3)c4ccc(Cl)cn4)C(=O)NC5(CC5)C=N
CACTVS 3.385COc1ccc(c(Cl)c1)[S](O)(O)[CH]2C[CH](N(C2)C(=O)C3(CNC3)c4ccc(Cl)cn4)C(=O)NC5(CC5)C=N
Name:(2~{S},4~{R})-4-[(2-chloranyl-4-methoxy-phenyl)-bis(oxidanyl)-$l^{4}-sulfanyl]-1-[3-(5-chloranylpyridin-2-yl)azetidin-3-yl]carbonyl-~{N}-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-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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