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BioLiP

PDB CCD ID: NU5
Number of entries in BioLiP: 2
Chemical formula: C23 H32 N6 O4 S
InChI: InChI=1S/C23H32N6O4S/c30-13-4-11-24-12-14-34(31,32)19-9-7-18(8-10-19)27-23-28-21-20(25-16-26-21)22(29-23)33-15-17-5-2-1-3-6-17/h7-10,16-17,24,30H,1-6,11-15H2,(H2,25,26,27,28,29)
InChIKey: AMFGILNPFBVREA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=S(=O)(c1ccc(cc1)Nc3nc2c(ncn2)c(n3)OCC4CCCCC4)CCNCCCO
OpenEye OEToolkits 1.5.0c1cc(ccc1Nc2nc3c(c(n2)OCC4CCCCC4)nc[nH]3)S(=O)(=O)CCNCCCO
CACTVS 3.341OCCCNCC[S](=O)(=O)c1ccc(Nc2nc3[nH]cnc3c(OCC4CCCCC4)n2)cc1
Name:3-({2-[(4-{[6-(CYCLOHEXYLMETHOXY)-9H-PURIN-2-YL]AMINO}PHENYL)SULFONYL]ETHYL}AMINO)PROPAN-1-OL
DrugBank: DB08309
ZINC: ZINC000016052683
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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