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BioLiP

PDB CCD ID: P8T
Number of entries in BioLiP: 1
Chemical formula: C32 H28 Cl N7 O2 S
InChI: InChI=1S/C32H28ClN7O2S/c1-17-18(2)43-32-28(17)29(20-8-12-22(33)13-9-20)36-26(30-39-38-19(3)40(30)32)16-27(41)35-23-14-10-21(11-15-23)31(42)37-25-7-5-4-6-24(25)34/h4-15,26H,16,34H2,1-3H3,(H,35,41)(H,37,42)/t26-/m0/s1
InChIKey: GGZYNJKDGRBRKG-SANMLTNESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1sc2n3c(C)nnc3[C@H](CC(=O)Nc4ccc(cc4)C(=O)Nc5ccccc5N)N=C(c6ccc(Cl)cc6)c2c1C
CACTVS 3.385Cc1sc2n3c(C)nnc3[CH](CC(=O)Nc4ccc(cc4)C(=O)Nc5ccccc5N)N=C(c6ccc(Cl)cc6)c2c1C
OpenEye OEToolkits 2.0.7Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)Nc4ccc(cc4)C(=O)Nc5ccccc5N)c6ccc(cc6)Cl)C
OpenEye OEToolkits 2.0.7Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)Nc4ccc(cc4)C(=O)Nc5ccccc5N)c6ccc(cc6)Cl)C
Name:~{N}-(2-aminophenyl)-4-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]t rideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]benzamide;
TW9
ChEMBL: CHEMBL5197137
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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