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BioLiP

PDB CCD ID: 4KP
Number of entries in BioLiP: 1
Chemical formula: C36 H35 I N5 O2 P S
InChI: InChI=1S/C36H35IN5O2PS/c37-29-22-30-31(44-25-43-30)23-32(29)46-36-41-33-34(38)39-24-40-35(33)42(36)20-12-1-2-13-21-45(26-14-6-3-7-15-26,27-16-8-4-9-17-27)28-18-10-5-11-19-28/h3-11,14-19,22-24,45H,1-2,12-13,20-21,25H2,(H2,38,39,40)
InChIKey: XFZHUJRJLSACIB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc(cc1)P(CCCCCCn2c3c(c(ncn3)N)nc2Sc4cc5c(cc4I)OCO5)(c6ccccc6)c7ccccc7
CACTVS 3.385Nc1ncnc2n(CCCCCC[PH](c3ccccc3)(c4ccccc4)c5ccccc5)c(Sc6cc7OCOc7cc6I)nc12
ACDLabs 12.01c1(ncnc2c1nc(n2CCCCCCP(c3ccccc3)(c4ccccc4)c5ccccc5)Sc6c(cc7c(c6)OCO7)I)N
Name:8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-[6-(triphenyl-lambda~5~-phosphanyl)hexyl]-9H-purin-6-amine
ZINC: ZINC000263621212
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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