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BioLiP

PDB CCD ID: 5L6
Number of entries in BioLiP: 2
Chemical formula: C17 H25 N3 O
InChI: InChI=1S/C17H25N3O/c1-13(2)21-16-6-4-14(5-7-16)17-11-19-10-15(17)12-20(3)9-8-18/h4-7,10-11,13,19H,8-9,12,18H2,1-3H3
InChIKey: FMTVWAGUJRUAKE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 1.9.2		CC(C)Oc1ccc(cc1)c2c[nH]cc2CN(C)CCN
ACDLabs 12.01c1cc(ccc1OC(C)C)c2c(cnc2)CN(CCN)C
Name:N-methyl-N-({4-[4-(propan-2-yloxy)phenyl]-1H-pyrrol-3-yl}methyl)ethane-1,2-diamine
ChEMBL: CHEMBL3901808
ZINC: ZINC000263620427
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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