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BioLiP Library

PDB CCD ID: 3BQ
Number of entries in BioLiP: 1
Chemical formula: C19 H26 N4 O
InChI: InChI=1S/C19H26N4O/c20-14-19(7-2-1-3-8-19)9-11-22-18(24)23-17-5-4-16-13-21-10-6-15(16)12-17/h4-6,10,12-13H,1-3,7-9,11,14,20H2,(H2,22,23,24)
InChIKey: NYAKHMNXWJGORW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc2cnccc2cc1NC(=O)NCCC3(CCCCC3)CN
CACTVS 3.385NCC1(CCCCC1)CCNC(=O)Nc2ccc3cnccc3c2
ACDLabs 12.01O=C(NCCC1(CN)CCCCC1)Nc2ccc3c(c2)ccnc3
Name:1-{2-[1-(aminomethyl)cyclohexyl]ethyl}-3-isoquinolin-6-ylurea
ChEMBL: CHEMBL4101037
ZINC: ZINC000098208424
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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