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BioLiP

PDB CCD ID: 6Q1
Number of entries in BioLiP: 2
Chemical formula: C26 H35 N7 O
InChI: InChI=1S/C26H35N7O/c1-31-13-15-32(16-14-31)18-20-6-8-21(9-7-20)23-19-33-12-4-11-27-24(34)5-2-3-10-28-26-29-17-22(23)25(33)30-26/h6-9,17,19H,2-5,10-16,18H2,1H3,(H,27,34)(H,28,29,30)
InChIKey: RYOJEPUQWYYQQK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1cc(ccc1CN2CCN(C)CC2)c3cn4c5c3cnc(NCCCCC(NCCC4)=O)n5
CACTVS 3.385CN1CCN(CC1)Cc2ccc(cc2)c3cn4CCCNC(=O)CCCCNc5ncc3c4n5
OpenEye OEToolkits 1.7.6CN1CCN(CC1)Cc2ccc(cc2)c3cn4c5c3cnc(n5)NCCCCC(=O)NCCC4
Name:15-{4-[(4-methylpiperazin-1-yl)methyl]phenyl}-4,5,6,7,9,10,11,12-octahydro-2,16-(azenometheno)pyrrolo[2,1-d][1,3,5,9]te traazacyclotetradecin-8(3H)-one;
UNC2434
ZINC: ZINC000143755848
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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