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BioLiP Library

PDB CCD ID: H64
Number of entries in BioLiP: 2
Chemical formula: C18 H21 Br N6 O2 S
InChI: InChI=1S/C18H21BrN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23)
InChIKey: MWGWLDJLENCVRQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04Brc3c(Sc1nc2c(ncnc2n1CCCNC(C)C)N)cc4OCOc4c3
CACTVS 3.341CC(C)NCCCn1c(Sc2cc3OCOc3cc2Br)nc4c(N)ncnc14
OpenEye OEToolkits 1.5.0CC(C)NCCCn1c2c(c(ncn2)N)nc1Sc3cc4c(cc3Br)OCO4
Name:8-(6-BROMO-BENZO[1,3]DIOXOL-5-YLSULFANYL)-9-(3-ISOPROPYLAMINO-PROPYL)-ADENINE
ChEMBL: CHEMBL383189
DrugBank: DB07877
ZINC: ZINC000013679215
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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