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BioLiP

PDB CCD ID: VHC
Number of entries in BioLiP: 1
Chemical formula: C22 H22 N4 O2 S
InChI: InChI=1S/C22H22N4O2S/c1-13-9-14(2)18-11-17(13)19-12-20(26-22(23)25-19)29-16-6-3-5-15(10-16)28-8-4-7-24-21(18)27/h3,5-6,9-12H,4,7-8H2,1-2H3,(H,24,27)(H2,23,25,26)
InChIKey: HDKDXSZAJVZYLD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Cc1cc(C)c2cc1C(=O)NCCCOc3cccc(Sc4cc2nc(N)n4)c3
ACDLabs 12.01O=C2NCCCOc4cccc(Sc3nc(nc(c1c(cc(c2c1)C)C)c3)N)c4
OpenEye OEToolkits 1.7.2Cc1cc(c2cc1-c3cc(nc(n3)N)Sc4cccc(c4)OCCCNC2=O)C
Name:4-amino-20,22-dimethyl-13-oxa-7-thia-3,5,17-triazatetracyclo[17.3.1.1~2,6~.1~8,12~]pentacosa-1(23),2(25),3,5,8(24),9,11,19,21-nonaen-18-one
ChEMBL: CHEMBL1939374
ZINC: ZINC000082158382
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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