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BioLiP

PDB CCD ID: W8P
Number of entries in BioLiP: 1
Chemical formula: C23 H22 N6 O3 S
InChI: InChI=1S/C23H22N6O3S/c1-33-23(29(32)16-31)14-28-21-9-8-18(12-20(21)25-26-28)5-2-17-3-6-19(7-4-17)13-27-11-10-24-22(27)15-30/h3-4,6-12,16,23,30,32H,13-15H2,1H3/t23-/m1/s1
InChIKey: PDKPBTURFVUWEE-HSZRJFAPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CSC(Cn1c2ccc(cc2nn1)C#Cc3ccc(cc3)Cn4ccnc4CO)N(C=O)O
ACDLabs 12.01c2(ccc1n(CC(SC)N(O)C=O)nnc1c2)C#Cc4ccc(Cn3ccnc3CO)cc4
CACTVS 3.385CS[CH](Cn1nnc2cc(ccc12)C#Cc3ccc(Cn4ccnc4CO)cc3)N(O)C=O
CACTVS 3.385CS[C@H](Cn1nnc2cc(ccc12)C#Cc3ccc(Cn4ccnc4CO)cc3)N(O)C=O
OpenEye OEToolkits 2.0.7CS[C@H](Cn1c2ccc(cc2nn1)C#Cc3ccc(cc3)Cn4ccnc4CO)N(C=O)O
Name:N-hydroxy-N-[(1R)-2-{5-[(4-{[2-(hydroxymethyl)-1H-imidazol-1-yl]methyl}phenyl)ethynyl]-1H-benzotriazol-1-yl}-1-(methylsulfanyl)ethyl]formamide
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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