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BioLiP

PDB CCD ID: 7VR
Number of entries in BioLiP: 1
Chemical formula: C22 H28 N4 O3
InChI: InChI=1S/C22H28N4O3/c1-2-29-24-18-19-6-8-21(9-7-19)28-17-5-3-4-14-25-15-16-26(22(25)27)20-10-12-23-13-11-20/h6-13,18H,2-5,14-17H2,1H3/b24-18+
InChIKey: TVKWRLSBRIRPDH-HKOYGPOVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCO/N=C/c1ccc(cc1)OCCCCCN2CCN(C2=O)c3ccncc3
CACTVS 3.385CCO\N=C\c1ccc(OCCCCCN2CCN(C2=O)c3ccncc3)cc1
CACTVS 3.385CCON=Cc1ccc(OCCCCCN2CCN(C2=O)c3ccncc3)cc1
ACDLabs 12.01O=C2N(c1ccncc1)CCN2CCCCCOc3ccc(\C=N\OCC)cc3
OpenEye OEToolkits 1.9.2CCON=Cc1ccc(cc1)OCCCCCN2CCN(C2=O)c3ccncc3
Name:4-((5-(2-oxo-3-(pyridin-4-yl)imidazolidin-1-yl)pentyl)oxy)benzaldehyde O-ethyl oxime
ChEMBL: CHEMBL365461
ZINC: ZINC000028384742
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)(download the PDF file).
  • 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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