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BioLiP

PDB CCD ID: GUI
Number of entries in BioLiP: 4
Chemical formula: C30 H40 Cl N7 O3 S
InChI: InChI=1S/C30H40ClN7O3S/c1-21(2)42(39,40)28-8-6-5-7-26(28)33-29-24(31)20-32-30(35-29)34-25-10-9-23(19-27(25)41-4)37-13-11-22(12-14-37)38-17-15-36(3)16-18-38/h5-10,19-22H,11-18H2,1-4H3,(H2,32,33,34,35)
InChIKey: QQWUGDVOUVUTOY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=S(=O)(c1ccccc1Nc2nc(ncc2Cl)Nc3ccc(cc3OC)N5CCC(N4CCN(CC4)C)CC5)C(C)C
OpenEye OEToolkits 1.6.1CC(C)S(=O)(=O)c1ccccc1Nc2c(cnc(n2)Nc3ccc(cc3OC)N4CCC(CC4)N5CCN(CC5)C)Cl
CACTVS 3.352COc1cc(ccc1Nc2ncc(Cl)c(Nc3ccccc3[S](=O)(=O)C(C)C)n2)N4CCC(CC4)N5CCN(C)CC5
Name:5-CHLORO-N-[2-METHOXY-4-[4-(4-METHYLPIPERAZIN-1-YL)PIPERIDIN-1-YL]PHENYL]-N'-(2-PROPAN-2-YLSULFONYLPHENYL)PYRIMIDINE-2,4-DIAMINE;
4-[1-(4-{[5-CHLORO-4-({2-[(1-METHYLETHYL)SULFONYL]PHENYL}AMINO)PYRIMIDIN-2-YL]AMINO}-3-METHOXYPHENYL)PIPERIDIN-4-YL]-1-METHYLPIPERAZIN-1-IUM
ChEMBL: CHEMBL509032
ZINC: ZINC000055760827
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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