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BioLiP

PDB CCD ID: XQ3
Number of entries in BioLiP: 16
Chemical formula: C28 H32 Cl2 N4 O6 S2
InChI: InChI=1S/C28H32Cl2N4O6S2/c1-17(2)13-21(31-26(36)24-14-18-5-3-4-6-23(18)41-24)27(37)33-9-11-34(12-10-33)28(38)22(16-35)32-42(39,40)25-8-7-19(29)15-20(25)30/h3-8,14-15,17,21-22,32,35H,9-13,16H2,1-2H3,(H,31,36)/t21-,22-/m0/s1
InChIKey: IVYQPSHHYIAUFO-VXKWHMMOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)N1CCN(CC1)C(=O)[C@H](CO)NS(=O)(=O)c2ccc(cc2Cl)Cl)NC(=O)c3cc4ccccc4s3
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)N1CCN(CC1)C(=O)C(CO)NS(=O)(=O)c2ccc(cc2Cl)Cl)NC(=O)c3cc4ccccc4s3
ACDLabs 12.01Clc1ccc(c(Cl)c1)S(=O)(=O)NC(CO)C(=O)N1CCN(CC1)C(=O)C(CC(C)C)NC(=O)c1cc2ccccc2s1
CACTVS 3.385CC(C)C[CH](NC(=O)c1sc2ccccc2c1)C(=O)N3CCN(CC3)C(=O)[CH](CO)N[S](=O)(=O)c4ccc(Cl)cc4Cl
CACTVS 3.385CC(C)C[C@H](NC(=O)c1sc2ccccc2c1)C(=O)N3CCN(CC3)C(=O)[C@H](CO)N[S](=O)(=O)c4ccc(Cl)cc4Cl
Name:N-[(2S)-1-{4-[N-(2,4-dichlorobenzene-1-sulfonyl)-L-seryl]piperazin-1-yl}-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide;
GSK1016790A
ChEMBL: CHEMBL4461515
ZINC: ZINC000095571016
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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