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BioLiP

PDB CCD ID: P8N
Number of entries in BioLiP: 1
Chemical formula: C29 H27 Cl N6 O3 S
InChI: InChI=1S/C29H27ClN6O3S/c1-16-17(2)40-29-26(16)27(21-9-11-22(30)12-10-21)32-23(28-34-33-18(3)36(28)29)14-25(38)31-15-20-6-4-19(5-7-20)8-13-24(37)35-39/h4-13,23,39H,14-15H2,1-3H3,(H,31,38)(H,35,37)/b13-8+/t23-/m0/s1
InChIKey: VXVJYUDHNXUFIO-NWMLYGLHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1sc2n3c(C)nnc3[CH](CC(=O)NCc4ccc(C=CC(=O)NO)cc4)N=C(c5ccc(Cl)cc5)c2c1C
OpenEye OEToolkits 2.0.7Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)NCc4ccc(cc4)C=CC(=O)NO)c5ccc(cc5)Cl)C
OpenEye OEToolkits 2.0.7Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)NCc4ccc(cc4)/C=C/C(=O)NO)c5ccc(cc5)Cl)C
CACTVS 3.385Cc1sc2n3c(C)nnc3[C@H](CC(=O)NCc4ccc(/C=C/C(=O)NO)cc4)N=C(c5ccc(Cl)cc5)c2c1C
Name:(~{E})-3-[4-[[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6 ),4,7,10,12-pentaen-9-yl]ethanoylamino]methyl]phenyl]-~{N}-oxidanyl-prop-2-enamide;
TW22
ChEMBL: CHEMBL5179492
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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