SEQ2FUN

BioLiP

PDB CCD ID: WMJ
Number of entries in BioLiP: 2
Chemical formula: C17 H19 N5 O7
InChI: InChI=1S/C17H19N5O7/c1-9-8-21(17(26)20-15(9)24)14-6-12(23)13(29-14)7-18-16(25)19-10-2-4-11(5-3-10)22(27)28/h2-5,8,12-14,23H,6-7H2,1H3,(H2,18,19,25)(H,20,24,26)/t12-,13+,14-/m0/s1
InChIKey: GGXGAHUHZPSFRR-MJBXVCDLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC1=CN(C(=O)NC1=O)[C@@H]2C[C@@H]([C@H](O2)CNC(=O)Nc3ccc(cc3)[N+](=O)[O-])O
CACTVS 3.385CC1=CN([C@@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccc(cc3)[N+]([O-])=O)O2)C(=O)NC1=O
CACTVS 3.385CC1=CN([CH]2C[CH](O)[CH](CNC(=O)Nc3ccc(cc3)[N+]([O-])=O)O2)C(=O)NC1=O
OpenEye OEToolkits 1.9.2CC1=CN(C(=O)NC1=O)C2CC(C(O2)CNC(=O)Nc3ccc(cc3)[N+](=O)[O-])O
ACDLabs 12.01[O-][N+](=O)c1ccc(cc1)NC(=O)NCC3OC(N2C(=O)NC(=O)C(=C2)C)CC3O
Name:1-[[(2R,3S,5S)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl]-3-(4-nitrophenyl)urea
ChEMBL: CHEMBL2178479
ZINC: ZINC000095578670
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).