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BioLiP

PDB CCD ID: VEN
Number of entries in BioLiP: 1
Chemical formula: C27 H29 N5 O4 S2
InChI: InChI=1S/C27H29N5O4S2/c1-15-25(37-27(28-15)30-21-6-4-7-22(29-21)31-11-5-8-23(31)33)18-12-19-14-32(16(2)17-9-10-17)26(34)24(19)20(13-18)38(3,35)36/h4,6-7,12-13,16-17H,5,8-11,14H2,1-3H3,(H,28,29,30)/t16-/m0/s1
InChIKey: XOMFDZJQLSPGGV-INIZCTEOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H](C1CC1)N2Cc3cc(cc(c3C2=O)[S](C)(=O)=O)c4sc(Nc5cccc(n5)N6CCCC6=O)nc4C
OpenEye OEToolkits 2.0.7Cc1c(sc(n1)Nc2cccc(n2)N3CCCC3=O)c4cc5c(c(c4)S(=O)(=O)C)C(=O)N(C5)C(C)C6CC6
CACTVS 3.385C[CH](C1CC1)N2Cc3cc(cc(c3C2=O)[S](C)(=O)=O)c4sc(Nc5cccc(n5)N6CCCC6=O)nc4C
OpenEye OEToolkits 2.0.7Cc1c(sc(n1)Nc2cccc(n2)N3CCCC3=O)c4cc5c(c(c4)S(=O)(=O)C)C(=O)N(C5)[C@@H](C)C6CC6
Name:2-[(1S)-1-cyclopropylethyl]-5-[4-methyl-2-[[6-(2-oxidanylidenepyrrolidin-1-yl)pyridin-2-yl]amino]-1,3-thiazol-5-yl]-7-methylsulfonyl-3H-isoindol-1-one;
141754136;
2-[(1S)-1-cyclopropylethyl]-5-[4-methyl-2-[[6-(2-oxopyrrolidin-1-yl)pyridin-2-yl]amino]-1,3-thiazol-5-yl]-7-methylsulfonyl-3H-isoindol-1-one
ChEMBL: CHEMBL4558527
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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