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BioLiP

PDB CCD ID: A1IIZ
Number of entries in BioLiP: 1
Chemical formula: C23 H27 N9 O7
InChI: InChI=1S/C23H27N9O7/c1-2-7-26-22(37)15(10-27-17(34)12-32-11-14(19(24)35)21(36)30-23(32)38)28-16(33)5-6-18-29-20(31-39-18)13-4-3-8-25-9-13/h3-4,8-9,11,15H,2,5-7,10,12H2,1H3,(H2,24,35)(H,26,37)(H,27,34)(H,28,33)(H,30,36,38)/t15-/m0/s1
InChIKey: WGTNFHHLZQGSEM-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCNC(=O)C(CNC(=O)CN1C=C(C(=O)NC1=O)C(=O)N)NC(=O)CCc2nc(no2)c3cccnc3
CACTVS 3.385CCCNC(=O)[C@H](CNC(=O)CN1C=C(C(N)=O)C(=O)NC1=O)NC(=O)CCc2onc(n2)c3cccnc3
OpenEye OEToolkits 2.0.7CCCNC(=O)[C@H](CNC(=O)CN1C=C(C(=O)NC1=O)C(=O)N)NC(=O)CCc2nc(no2)c3cccnc3
CACTVS 3.385CCCNC(=O)[CH](CNC(=O)CN1C=C(C(N)=O)C(=O)NC1=O)NC(=O)CCc2onc(n2)c3cccnc3
Name:2,4-bis(oxidanylidene)-1-[2-oxidanylidene-2-[[(2S)-3-oxidanylidene-3-(propylamino)-2-[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanoylamino]propyl]amino]ethyl]pyrimidine-5-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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