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BioLiP

PDB CCD ID: VHA
Number of entries in BioLiP: 1
Chemical formula: C21 H21 N3 O2 S
InChI: InChI=1S/C21H21N3O2S/c1-14-7-8-16-12-18(14)19-13-20(24-21(22)23-19)27-17-6-4-5-15(11-17)25-9-2-3-10-26-16/h4-8,11-13H,2-3,9-10H2,1H3,(H2,22,23,24)
InChIKey: ZRQBUFWZLIUDMG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2Cc1ccc2cc1-c3cc(nc(n3)N)Sc4cccc(c4)OCCCCO2
ACDLabs 12.01n1c2c4c(ccc(OCCCCOc3cccc(Sc(nc1N)c2)c3)c4)C
CACTVS 3.370Cc1ccc2OCCCCOc3cccc(Sc4cc(nc(N)n4)c1c2)c3
Name:22-methyl-13,18-dioxa-7-thia-3,5-diazatetracyclo[17.3.1.1~2,6~.1~8,12~]pentacosa-1(23),2(25),3,5,8(24),9,11,19,21-nonaen-4-amine
ChEMBL: CHEMBL1939371
ZINC: ZINC000073224290
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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