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BioLiP Library

PDB CCD ID: 7FE
Number of entries in BioLiP: 1
Chemical formula: C30 H29 Cl N4 O3
InChI: InChI=1S/C30H29ClN4O3/c1-20-17-32-30(31)33-28(20)23-8-10-24(11-9-23)35(29(38)26-13-12-25(36)16-27(26)37)19-22-6-4-21(5-7-22)18-34-14-2-3-15-34/h4-13,16-17,36-37H,2-3,14-15,18-19H2,1H3
InChIKey: WJKWCGYIPOTSBR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cnc(Cl)nc1c2ccc(cc2)N(Cc3ccc(CN4CCCC4)cc3)C(=O)c5ccc(O)cc5O
OpenEye OEToolkits 2.0.6Cc1cnc(nc1c2ccc(cc2)N(Cc3ccc(cc3)CN4CCCC4)C(=O)c5ccc(cc5O)O)Cl
Name:~{N}-[4-(2-chloranyl-5-methyl-pyrimidin-4-yl)phenyl]-2,4-bis(oxidanyl)-~{N}-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
ChEMBL: CHEMBL3727843
ZINC: ZINC000584905463
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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