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BioLiP

PDB CCD ID: 3ZG
Number of entries in BioLiP: 1
Chemical formula: C16 H18 N4 O2
InChI: InChI=1S/C16H18N4O2/c21-15(20-7-1-2-8-20)11-18-16(22)19-14-4-3-13-10-17-6-5-12(13)9-14/h3-6,9-10H,1-2,7-8,11H2,(H2,18,19,22)
InChIKey: DMIDPTCQPIJYFE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc2cnccc2cc1NC(=O)NCC(=O)N3CCCC3
CACTVS 3.385O=C(NCC(=O)N1CCCC1)Nc2ccc3cnccc3c2
ACDLabs 12.01O=C(N1CCCC1)CNC(=O)Nc3cc2ccncc2cc3
Name:1-isoquinolin-6-yl-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]urea
ChEMBL: CHEMBL4072005
ZINC: ZINC000220951188
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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