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BioLiP

PDB CCD ID: VQ1
Number of entries in BioLiP: 2
Chemical formula: C24 H31 N7 O6
InChI: InChI=1S/C24H31N7O6/c1-13(33)28-16(9-14-5-7-15(36-4)8-6-14)23(35)29-18-17(10-32)37-24(20(18)34)31-12-27-19-21(30(2)3)25-11-26-22(19)31/h5-8,11-12,16-18,20,24,32,34H,9-10H2,1-4H3,(H,28,33)(H,29,35)/t16-,17+,18+,20+,24+/m0/s1
InChIKey: LADKVYSQIGJMFP-IYRMOJGWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(C[C@H](NC(C)=O)C(=O)N[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO)n3cnc4c(ncnc34)N(C)C)cc1
OpenEye OEToolkits 2.0.7CC(=O)NC(Cc1ccc(cc1)OC)C(=O)NC2C(OC(C2O)n3cnc4c3ncnc4N(C)C)CO
OpenEye OEToolkits 2.0.7CC(=O)N[C@@H](Cc1ccc(cc1)OC)C(=O)N[C@@H]2[C@H](O[C@H]([C@@H]2O)n3cnc4c3ncnc4N(C)C)CO
ACDLabs 12.01C2(C(NC(C(NC(C)=O)Cc1ccc(OC)cc1)=O)C(CO)OC2n3cnc4c3ncnc4N(C)C)O
CACTVS 3.385COc1ccc(C[CH](NC(C)=O)C(=O)N[CH]2[CH](O)[CH](O[CH]2CO)n3cnc4c(ncnc34)N(C)C)cc1
Name:N-Acetylpuromycin;
3'-[(N-acetyl-O-methyl-L-tyrosyl)amino]-3'-deoxy-N,N-dimethyladenosine
ChEMBL: CHEMBL4278090
ZINC: ZINC000004097334
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)(download the PDF file).
  • 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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