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BioLiP

PDB CCD ID: 3TU
Number of entries in BioLiP: 1
Chemical formula: C24 H21 N5 O6 S
InChI: InChI=1S/C24H21N5O6S/c25-24-27-20(32)19-18-11(2-1-3-16(18)36-21(19)28-24)9-26-13-4-5-14-12(8-13)10-29(22(14)33)15(23(34)35)6-7-17(30)31/h1-5,8,15,26H,6-7,9-10H2,(H,30,31)(H,34,35)(H3,25,27,28,32)/t15-/m0/s1
InChIKey: QPDXRVRRCIFNSL-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370NC1=Nc2sc3cccc(CNc4ccc5c(CN([CH](CCC(O)=O)C(O)=O)C5=O)c4)c3c2C(=O)N1
CACTVS 3.370NC1=Nc2sc3cccc(CNc4ccc5c(CN([C@@H](CCC(O)=O)C(O)=O)C5=O)c4)c3c2C(=O)N1
OpenEye OEToolkits 1.7.0c1cc(c2c(c1)sc3c2C(=O)NC(=N3)N)CNc4ccc5c(c4)CN(C5=O)[C@@H](CCC(=O)O)C(=O)O
ACDLabs 12.01O=C(O)C(N5C(=O)c1c(cc(cc1)NCc4c2c(sc3N=C(NC(=O)c23)N)ccc4)C5)CCC(=O)O
OpenEye OEToolkits 1.7.0c1cc(c2c(c1)sc3c2C(=O)NC(=N3)N)CNc4ccc5c(c4)CN(C5=O)C(CCC(=O)O)C(=O)O
Name:(2S)-2-(5-{[(2-amino-4-oxo-3,4-dihydro[1]benzothieno[2,3-d]pyrimidin-5-yl)methyl]amino}-1-oxo-1,3-dihydro-2H-isoindol-2-yl)pentanedioic acid
ChEMBL: CHEMBL1738740
ZINC: ZINC000066165938
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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