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BioLiP

PDB CCD ID: CVZ
Number of entries in BioLiP: 2
Chemical formula: C33 H44 N6 O6
InChI: InChI=1S/C33H44N6O6/c1-4-34(25-28-16-8-10-18-30(28)38(42)43)20-12-6-14-22-36-27(3)24-32(40)37(33(36)41)23-15-7-13-21-35(5-2)26-29-17-9-11-19-31(29)39(44)45/h8-11,15-19,23-24H,4-7,12-14,20-22,25-26H2,1-3H3/b23-15+
InChIKey: WVBROKGEXVFXBW-HZHRSRAPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCN(CCCCCN1C(=CC(=O)N(C1=O)C=CCCCN(CC)Cc2ccccc2[N+](=O)[O-])C)Cc3ccccc3[N+](=O)[O-]
OpenEye OEToolkits 2.0.6CCN(CCCCCN1C(=CC(=O)N(C1=O)/C=C/CCCN(CC)Cc2ccccc2[N+](=O)[O-])C)Cc3ccccc3[N+](=O)[O-]
CACTVS 3.385CCN(CCCCCN1C(=CC(=O)N(\C=C\CCCN(CC)Cc2ccccc2[N+]([O-])=O)C1=O)C)Cc3ccccc3[N+]([O-])=O
CACTVS 3.385CCN(CCCCCN1C(=CC(=O)N(C=CCCCN(CC)Cc2ccccc2[N+]([O-])=O)C1=O)C)Cc3ccccc3[N+]([O-])=O
Name:3-[(~{E})-5-[ethyl-[(2-nitrophenyl)methyl]amino]pent-1-enyl]-1-[5-[ethyl-[(2-nitrophenyl)methyl]amino]pentyl]-6-methyl-pyrimidine-2,4-dione
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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