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BioLiP

PDB CCD ID: VEH
Number of entries in BioLiP: 1
Chemical formula: C29 H37 N7 O4 S2
InChI: InChI=1S/C29H37N7O4S2/c1-17-26(41-29(32-17)34-24-9-6-8-22(33-24)27(37)31-12-7-13-35(4)5)20-14-21-16-36(18(2)19-10-11-19)28(38)25(21)23(15-20)42(39,40)30-3/h6,8-9,14-15,18-19,30H,7,10-13,16H2,1-5H3,(H,31,37)(H,32,33,34)/t18-/m0/s1
InChIKey: SMMGDTUHUMCVSB-SFHVURJKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(sc(n1)Nc2cccc(n2)C(=O)NCCCN(C)C)c3cc4c(c(c3)S(=O)(=O)NC)C(=O)N(C4)C(C)C5CC5
CACTVS 3.385CN[S](=O)(=O)c1cc(cc2CN([CH](C)C3CC3)C(=O)c12)c4sc(Nc5cccc(n5)C(=O)NCCCN(C)C)nc4C
CACTVS 3.385CN[S](=O)(=O)c1cc(cc2CN([C@@H](C)C3CC3)C(=O)c12)c4sc(Nc5cccc(n5)C(=O)NCCCN(C)C)nc4C
OpenEye OEToolkits 2.0.7Cc1c(sc(n1)Nc2cccc(n2)C(=O)NCCCN(C)C)c3cc4c(c(c3)S(=O)(=O)NC)C(=O)N(C4)[C@@H](C)C5CC5
Name:6-[[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfamoyl)-1-oxidanylidene-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]amino]-N-[3-(dimethylamino)propyl]pyridine-2-carboxamide
ChEMBL: CHEMBL5076518
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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