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BioLiP

PDB CCD ID: 5RA
Number of entries in BioLiP: 2
Chemical formula: C27 H37 N5
InChI: InChI=1S/C27H37N5/c1-29-11-3-13-31(17-15-29)21-23-5-8-25(9-6-23)27-10-7-24(19-26(27)20-28)22-32-14-4-12-30(2)16-18-32/h5-10,19H,3-4,11-18,21-22H2,1-2H3
InChIKey: MJTWJYMXCDQAOT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1CCCN(CC1)Cc2ccc(cc2)c3ccc(CN4CCCN(C)CC4)cc3C#N
OpenEye OEToolkits 2.0.4CN1CCCN(CC1)Cc2ccc(cc2)c3ccc(cc3C#N)CN4CCCN(CC4)C
Name:5-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzenecarbonitrile
ChEMBL: CHEMBL3763540
ZINC: ZINC000224229848
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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