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BioLiP

PDB CCD ID: 2RK
Number of entries in BioLiP: 1
Chemical formula: C22 H23 N5 O
InChI: InChI=1S/C22H23N5O/c28-27-19-4-2-16-13-17(1-3-18(16)19)21-20(14-5-9-23-10-6-14)25-22(26-21)15-7-11-24-12-8-15/h1,3,5-6,9-10,13,15,23-24H,2,4,7-8,11-12H2,(H,25,26)/b21-17-
InChIKey: GRRXVMYMOIITEW-FXBPSFAMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=NC1=C2C=CC(C=C2CC1)=C3N=C(NC3=C4C=CNC=C4)C5CCNCC5
OpenEye OEToolkits 1.7.6C1CNCCC1C2=NC(=C3C=CC4=C(CCC4=C3)N=O)C(=C5C=CNC=C5)N2
CACTVS 3.385O=NC1=C2C=C\C(C=C2CC1)=C3\N=C(NC3=C4C=CNC=C4)C5CCNCC5
ACDLabs 12.01O=NC2=C1C=C/C(C=C1CC2)=C\4/N=C(N\C/4=C3\C=CNC=C3)C5CCNCC5
Name:4-[(5Z)-5-(1-nitroso-2,3-dihydro-5H-inden-5-ylidene)-2-(piperidin-4-yl)-3,5-dihydro-4H-imidazol-4-ylidene]-1,4-dihydropyridine
ZINC: ZINC000103524237
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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