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BioLiP

PDB CCD ID: HCW
Number of entries in BioLiP: 1
Chemical formula: C23 H28 N10 O
InChI: InChI=1S/C23H28N10O/c1-15(30-32-21-24-11-12-25-21)17-3-7-19(8-4-17)28-23(34)29-20-9-5-18(6-10-20)16(2)31-33-22-26-13-14-27-22/h3-10H,11-14H2,1-2H3,(H2,24,25,32)(H2,26,27,33)(H2,28,29,34)/b30-15+,31-16+
InChIKey: IGZOGYCMSGAQFP-KUGLDEIXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0C/C(=N\NC1=NCCN1)/c2ccc(cc2)NC(=O)Nc3ccc(cc3)/C(=N/NC4=NCCN4)/C
CACTVS 3.370CC(=N\NC1=NCCN1)/c2ccc(NC(=O)Nc3ccc(cc3)\C(C)=N\NC4=NCCN4)cc2
CACTVS 3.370CC(=NNC1=NCCN1)c2ccc(NC(=O)Nc3ccc(cc3)C(C)=NNC4=NCCN4)cc2
OpenEye OEToolkits 1.7.0CC(=NNC1=NCCN1)c2ccc(cc2)NC(=O)Nc3ccc(cc3)C(=NNC4=NCCN4)C
ACDLabs 12.01O=C(Nc2ccc(\C(=N\NC1=NCCN1)C)cc2)Nc4ccc(/C(=N/NC3=NCCN3)C)cc4
Name:1,3-BIS{4-[(1E)-N-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)ETHANEHYDRAZONOYL]PHENYL}UREA
ZINC: ZINC000095920527
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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