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BioLiP

PDB CCD ID: 1AY
Number of entries in BioLiP: 1
Chemical formula: C28 H29 Cl2 N5
InChI: InChI=1S/C28H29Cl2N5/c1-20-26(30)28(35-27(34-20)24-16-15-23(29)18-32-24)33-19-25(22-13-6-3-7-14-22)31-17-9-8-12-21-10-4-2-5-11-21/h2-7,10-11,13-16,18,25,31H,8-9,12,17,19H2,1H3,(H,33,34,35)/t25-/m0/s1
InChIKey: UZZVALJVPJZKDU-VWLOTQADSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(c(nc(n1)c2ccc(cn2)Cl)NCC(c3ccccc3)NCCCCc4ccccc4)Cl
CACTVS 3.385Cc1nc(nc(NC[C@H](NCCCCc2ccccc2)c3ccccc3)c1Cl)c4ccc(Cl)cn4
ACDLabs 12.01Clc4cnc(c1nc(c(Cl)c(n1)NCC(c2ccccc2)NCCCCc3ccccc3)C)cc4
OpenEye OEToolkits 1.7.6Cc1c(c(nc(n1)c2ccc(cn2)Cl)NC[C@@H](c3ccccc3)NCCCCc4ccccc4)Cl
CACTVS 3.385Cc1nc(nc(NC[CH](NCCCCc2ccccc2)c3ccccc3)c1Cl)c4ccc(Cl)cn4
Name:(1R)-N~2~-[5-chloro-2-(5-chloropyridin-2-yl)-6-methylpyrimidin-4-yl]-1-phenyl-N~1~-(4-phenylbutyl)ethane-1,2-diamine
ChEMBL: CHEMBL2392921
ZINC: ZINC000096271214
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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