SEQ2FUN

BioLiP

PDB CCD ID: YL4
Number of entries in BioLiP: 1
Chemical formula: C22 H20 N3 O4 P S
InChI: InChI=1S/C22H20N3O4PS/c1-13-2-4-14(5-3-13)19-11-17-20(23-12-24-22(17)31-19)25-21(30(26,27)28)16-6-7-18-15(10-16)8-9-29-18/h2-7,10-12,21H,8-9H2,1H3,(H,23,24,25)(H2,26,27,28)/t21-/m1/s1
InChIKey: ORNKDTLGUAHCGN-OAQYLSRUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cc1ccc(cc1)c2cc3c(ncnc3s2)N[C@@H](c4ccc5c(c4)CCO5)P(=O)(O)O
CACTVS 3.385Cc1ccc(cc1)c2sc3ncnc(N[CH](c4ccc5OCCc5c4)[P](O)(O)=O)c3c2
CACTVS 3.385Cc1ccc(cc1)c2sc3ncnc(N[C@@H](c4ccc5OCCc5c4)[P](O)(O)=O)c3c2
ACDLabs 12.01c1c(ccc2c1CCO2)C(Nc3ncnc4sc(cc34)c5ccc(cc5)C)P(O)(O)=O
OpenEye OEToolkits 2.0.4Cc1ccc(cc1)c2cc3c(ncnc3s2)NC(c4ccc5c(c4)CCO5)P(=O)(O)O
Name:[(R)-(2,3-dihydro-1-benzofuran-5-yl){[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}methyl]phosphonic acid
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).