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BioLiP

PDB CCD ID: CJQ
Number of entries in BioLiP: 2
Chemical formula: C21 H28 N4 O3 S
InChI: InChI=1S/C21H28N4O3S/c22-17(26)11-13-1-6-16-18(13)19-20(23-12-24-21(19)29-16)28-15-4-2-14(3-5-15)25-7-9-27-10-8-25/h12-15H,1-11H2,(H2,22,26)/t13-,14-,15-/m1/s1
InChIKey: VZOLINZYKOLXAC-RBSFLKMASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1nc(c2c3c(sc2n1)CC[C@@H]3CC(=O)N)OC4CCC(CC4)N5CCOCC5
CACTVS 3.385NC(=O)C[CH]1CCc2sc3ncnc(O[CH]4CC[CH](CC4)N5CCOCC5)c3c12
OpenEye OEToolkits 2.0.6c1nc(c2c3c(sc2n1)CCC3CC(=O)N)OC4CCC(CC4)N5CCOCC5
CACTVS 3.385NC(=O)C[C@H]1CCc2sc3ncnc(O[C@@H]4CC[C@H](CC4)N5CCOCC5)c3c12
Name:2-[(3~{R})-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9,11-tetraen-3-yl]ethanamide
ChEMBL: CHEMBL3361254
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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