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BioLiP

PDB CCD ID: 7AM
Number of entries in BioLiP: 2
Chemical formula: C22 H21 N4 O4 P S
InChI: InChI=1S/C22H21N4O4PS/c1-14-7-9-16(10-8-14)19-12-17-20(23-13-24-22(17)32-19)25-18(21(27)26-31(28,29)30)11-15-5-3-2-4-6-15/h2-10,12-13,18H,11H2,1H3,(H,23,24,25)(H3,26,27,28,29,30)/t18-/m0/s1
InChIKey: FWELKNKHGIBMRD-SFHVURJKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc(cc1)c2sc3ncnc(N[CH](Cc4ccccc4)C(=O)N[P](O)(O)=O)c3c2
CACTVS 3.385Cc1ccc(cc1)c2sc3ncnc(N[C@@H](Cc4ccccc4)C(=O)N[P](O)(O)=O)c3c2
OpenEye OEToolkits 2.0.5Cc1ccc(cc1)c2cc3c(ncnc3s2)N[C@@H](Cc4ccccc4)C(=O)NP(=O)(O)O
OpenEye OEToolkits 2.0.5Cc1ccc(cc1)c2cc3c(ncnc3s2)NC(Cc4ccccc4)C(=O)NP(=O)(O)O
Name:[[(2~{S})-2-[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoyl]amino]phosphonic acid
ChEMBL: CHEMBL4094213
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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