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BioLiP

PDB CCD ID: NB4
Number of entries in BioLiP: 1
Chemical formula: C22 H36 F N7 O4
InChI: InChI=1S/C22H36FN7O4/c1-15-24-20(19(23)21(25-15)29-7-6-28-8-9-34-13-18(28)12-29)26-27-22(32)17(11-30(33)14-31)10-16-4-2-3-5-16/h16-18,31,33H,2-14H2,1H3,(H,27,32)(H,24,25,26)/t17-,18+/m1/s1
InChIKey: ZUQCOBLJLUYLKK-MSOLQXFVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1nc(c(c(n1)N2CCN3CCOCC3C2)F)NNC(=O)C(CC4CCCC4)CN(CO)O
CACTVS 3.385Cc1nc(NNC(=O)[CH](CC2CCCC2)CN(O)CO)c(F)c(n1)N3CCN4CCOC[CH]4C3
ACDLabs 12.01C(C1CCCC1)C(C(NNc2nc(C)nc(c2F)N4CCN3CCOCC3C4)=O)CN(CO)O
OpenEye OEToolkits 2.0.7Cc1nc(c(c(n1)N2CCN3CCOC[C@@H]3C2)F)NNC(=O)[C@H](CC4CCCC4)CN(CO)O
CACTVS 3.385Cc1nc(NNC(=O)[C@H](CC2CCCC2)CN(O)CO)c(F)c(n1)N3CCN4CCOC[C@@H]4C3
Name:(2R)-2-(cyclopentylmethyl)-N'-{5-fluoro-6-[(9aS)-hexahydropyrazino[2,1-c][1,4]oxazin-8(1H)-yl]-2-methylpyrimidin-4-yl}-3-[hydroxy(hydroxymethyl)amino]propanehydrazide
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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