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BioLiP

PDB CCD ID: 4F5
Number of entries in BioLiP: 2
Chemical formula: C26 H28 N6 O3 S
InChI: InChI=1S/C26H28N6O3S/c1-17(33)27-19-9-11-20(12-10-19)32(23(34)15-31-22-8-6-5-7-21(22)29-30-31)24(18-13-14-36-16-18)25(35)28-26(2,3)4/h5-14,16,24H,15H2,1-4H3,(H,27,33)(H,28,35)/t24-/m1/s1
InChIKey: PJMHAMNPKRDQBR-XMMPIXPASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)Nc1ccc(cc1)N([C@@H](C(=O)NC(C)(C)C)c2cscc2)C(=O)Cn3nnc4ccccc34
OpenEye OEToolkits 1.9.2CC(=O)Nc1ccc(cc1)N(C(c2ccsc2)C(=O)NC(C)(C)C)C(=O)Cn3c4ccccc4nn3
OpenEye OEToolkits 1.9.2CC(=O)Nc1ccc(cc1)N([C@H](c2ccsc2)C(=O)NC(C)(C)C)C(=O)Cn3c4ccccc4nn3
CACTVS 3.385CC(=O)Nc1ccc(cc1)N([CH](C(=O)NC(C)(C)C)c2cscc2)C(=O)Cn3nnc4ccccc34
ACDLabs 12.01CC(Nc4ccc(N(C(c1cscc1)C(NC(C)(C)C)=O)C(=O)Cn2nnc3c2cccc3)cc4)=O
Name:N-[4-(acetylamino)phenyl]-2-(1H-benzotriazol-1-yl)-N-[(1R)-2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]acetamide
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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