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BioLiP

PDB CCD ID: 14A
Number of entries in BioLiP: 1
Chemical formula: C19 H27 Cl N4 O3
InChI: InChI=1S/C19H27ClN4O3/c1-2-8-24(16-6-3-4-7-16)18(25)14-11-15(20)13-17(12-14)26-9-5-10-27-23-19(21)22/h2,11-13,16H,1,3-10H2,(H4,21,22,23)
InChIKey: XWIUMAPBZWNFNV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(N(C\C=C)C1CCCC1)c2cc(OCCCONC(=[N@H])N)cc(Cl)c2
OpenEye OEToolkits 1.5.0C=CCN(C1CCCC1)C(=O)c2cc(cc(c2)Cl)OCCCONC(=N)N
CACTVS 3.341NC(=N)NOCCCOc1cc(Cl)cc(c1)C(=O)N(CC=C)C2CCCC2
Name:N-ALLYL-5-AMIDINOAMINOOXY-PROPYLOXY-3-CHLORO-N-CYCLOPENTYLBENZAMIDE
ChEMBL: CHEMBL123440
DrugBank: DB06859
ZINC: ZINC000032304132
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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