SEQ2FUN

BioLiP

PDB CCD ID: KF7
Number of entries in BioLiP: 1
Chemical formula: C21 H20 N3 O3 P S
InChI: InChI=1S/C21H20N3O3PS/c1-14-7-9-16(10-8-14)18-12-17-20(22-13-23-21(17)29-18)24-19(28(25,26)27)11-15-5-3-2-4-6-15/h2-10,12-13,19H,11H2,1H3,(H,22,23,24)(H2,25,26,27)/t19-/m0/s1
InChIKey: UYKRLVOVLULTHW-IBGZPJMESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)c2cc3c(ncnc3s2)NC(Cc4ccccc4)P(=O)(O)O
CACTVS 3.385Cc1ccc(cc1)c2sc3ncnc(N[CH](Cc4ccccc4)[P](O)(O)=O)c3c2
ACDLabs 12.01OP(C(Nc3c2cc(c1ccc(C)cc1)sc2ncn3)Cc4ccccc4)(=O)O
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)c2cc3c(ncnc3s2)N[C@H](Cc4ccccc4)P(=O)(O)O
CACTVS 3.385Cc1ccc(cc1)c2sc3ncnc(N[C@H](Cc4ccccc4)[P](O)(O)=O)c3c2
Name:[(1S)-1-{[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid
ChEMBL: CHEMBL4100337
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).