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BioLiP

PDB CCD ID: QZM
Number of entries in BioLiP: 2
Chemical formula: C25 H28 N4 O7
InChI: InChI=1S/C25H28N4O7/c1-25(2,29-24(34)36-14-16-7-5-4-6-8-16)23-27-19(20(31)22(33)28-23)21(32)26-12-11-15-9-10-17(30)18(13-15)35-3/h4-10,13,30-31H,11-12,14H2,1-3H3,(H,26,32)(H,29,34)(H,27,28,33)
InChIKey: WQZBRTOQONTBPI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)C(C)(C)NC(=O)OCc3ccccc3)ccc1O
OpenEye OEToolkits 2.0.7CC(C)(C1=NC(=C(C(=O)N1)O)C(=O)NCCc2ccc(c(c2)OC)O)NC(=O)OCc3ccccc3
ACDLabs 12.01c1(ccc(cc1OC)CCNC(=O)C3=C(C(=O)NC(C(C)(C)NC(=O)OCc2ccccc2)=N3)O)O
Name:2-[2-[(cyclohexylmethyl-$l^{3}-oxidanyl)carbonylamino]propan-2-yl]-~{N}-[2-(5-methoxy-4-oxidanyl-cyclohexa-1,3,5-trien-1-yl)ethyl]-5-oxidanyl-6-oxidanylidene-pyrimidine-4-carboxamide;
SJ000986192
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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