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BioLiP

PDB CCD ID: PYN
Number of entries in BioLiP: 0
Chemical formula: C27 H33 N5 O2
InChI: InChI=1S/C27H33N5O2/c33-26(9-15-31-11-1-2-12-31)28-22-7-5-20-17-21-6-8-23(19-25(21)30-24(20)18-22)29-27(34)10-16-32-13-3-4-14-32/h5-8,17-19H,1-4,9-16H2,(H,28,33)(H,29,34)
InChIKey: WQSTTZVZUNIDBE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(cc2c1cc3ccc(cc3n2)NC(=O)CCN4CCCC4)NC(=O)CCN5CCCC5
ACDLabs 10.04O=C(Nc4cc3nc2cc(NC(=O)CCN1CCCC1)ccc2cc3cc4)CCN5CCCC5
CACTVS 3.341O=C(CCN1CCCC1)Nc2ccc3cc4ccc(NC(=O)CCN5CCCC5)cc4nc3c2
Name:3-PYRROLIDIN-1-YL-N-[6-(3-PYRROLIDIN-1-YL-PROPIONYLAMINO)-ACRIDIN-3-YL]-PROPIONAMIDE
ChEMBL: CHEMBL79900
ZINC: ZINC000013527892
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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