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BioLiP

PDB CCD ID: YQN
Number of entries in BioLiP: 4
Chemical formula: C28 H33 N5 O4
InChI: InChI=1S/C28H33N5O4/c1-28(2,3)19-11-13-21(14-12-19)33(26(36)22-17-30-27(37)32-24(22)34)23(18-8-7-15-29-16-18)25(35)31-20-9-5-4-6-10-20/h7-8,11-17,20,22-23H,4-6,9-10H2,1-3H3,(H,31,35)(H,32,34,37)/t22-,23-/m0/s1
InChIKey: IZDUHWAQOVIQDS-GOTSBHOMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(C)c1ccc(cc1)N([CH](C(=O)NC2CCCCC2)c3cccnc3)C(=O)[CH]4C=NC(=O)NC4=O
OpenEye OEToolkits 2.0.7CC(C)(C)c1ccc(cc1)N([C@@H](c2cccnc2)C(=O)NC3CCCCC3)C(=O)C4C=NC(=O)NC4=O
OpenEye OEToolkits 2.0.7CC(C)(C)c1ccc(cc1)N(C(c2cccnc2)C(=O)NC3CCCCC3)C(=O)C4C=NC(=O)NC4=O
CACTVS 3.385CC(C)(C)c1ccc(cc1)N([C@H](C(=O)NC2CCCCC2)c3cccnc3)C(=O)[C@H]4C=NC(=O)NC4=O
Name:~{N}-(4-~{tert}-butylphenyl)-~{N}-[(1~{S})-2-(cyclohexylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-2,6-bis(oxidanylidene)-5~{H}-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)(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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