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BioLiP Library

PDB CCD ID: O3P
Number of entries in BioLiP: 3
Chemical formula: C17 H22 N4 O
InChI: InChI=1S/C17H22N4O/c1-3-17(22)20-15-6-4-5-13(9-15)16-11-19-10-14(16)12-21(2)8-7-18/h3-6,9-11,19H,1,7-8,12,18H2,2H3,(H,20,22)
InChIKey: HVDMIAFOVVMNJF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(CCN)Cc1c[nH]cc1c2cccc(NC(=O)C=C)c2
ACDLabs 12.01C(N)CN(C)Cc2cncc2c1cccc(c1)NC([C@H]=C)=O
OpenEye OEToolkits 2.0.7CN(CCN)Cc1c[nH]cc1c2cccc(c2)NC(=O)C=C
Name:N-[3-(4-{[(2-aminoethyl)(methyl)amino]methyl}-1H-pyrrol-3-yl)phenyl]prop-2-enamide
ChEMBL: CHEMBL4463793
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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