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BioLiP

PDB CCD ID: 3TZ
Number of entries in BioLiP: 1
Chemical formula: C23 H21 N5 O6 S
InChI: InChI=1S/C23H21N5O6S/c24-23-27-20(32)18-17-12(2-1-3-15(17)35-21(18)28-23)10-25-13-6-4-11(5-7-13)19(31)26-14(22(33)34)8-9-16(29)30/h1-7,14,25H,8-10H2,(H,26,31)(H,29,30)(H,33,34)(H3,24,27,28,32)/t14-/m0/s1
InChIKey: GLRZVZIDWYADTN-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)C(NC(=O)c1ccc(cc1)NCc4c2c(sc3N=C(NC(=O)c23)N)ccc4)CCC(=O)O
OpenEye OEToolkits 1.7.0c1cc(c2c(c1)sc3c2C(=O)NC(=N3)N)CNc4ccc(cc4)C(=O)N[C@@H](CCC(=O)O)C(=O)O
CACTVS 3.370NC1=Nc2sc3cccc(CNc4ccc(cc4)C(=O)N[CH](CCC(O)=O)C(O)=O)c3c2C(=O)N1
CACTVS 3.370NC1=Nc2sc3cccc(CNc4ccc(cc4)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c3c2C(=O)N1
OpenEye OEToolkits 1.7.0c1cc(c2c(c1)sc3c2C(=O)NC(=N3)N)CNc4ccc(cc4)C(=O)NC(CCC(=O)O)C(=O)O
Name:N-[(4-{[(2-amino-4-oxo-3,4-dihydro[1]benzothieno[2,3-d]pyrimidin-5-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid
ChEMBL: CHEMBL1738741
ZINC: ZINC000066167057
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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