SEQ2FUN

BioLiP

PDB CCD ID: 7D9
Number of entries in BioLiP: 3
Chemical formula: C22 H31 N4 O12 P S
InChI: InChI=1S/C22H31N4O12PS/c1-9-5-11-16-15(10(9)2)22(3,4)6-14(40(35,36)37)26(16)17-19(23-21(31)24-20(17)30)25(11)7-12(27)18(29)13(28)8-38-39(32,33)34/h5,12-14,18,27-29H,6-8H2,1-4H3,(H2,32,33,34)(H,35,36,37)(H2,23,24,30,31)/t12-,13+,14+,18-/m0/s1
InChIKey: TZDQUUMSMXVHAK-LWGWVAHUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc2c3c(c1C)C(CC(N3C4=C(N2CC(C(C(COP(=O)(O)O)O)O)O)NC(=O)NC4=O)S(=O)(=O)O)(C)C
OpenEye OEToolkits 2.0.6Cc1cc2c3c(c1C)C(C[C@H](N3C4=C(N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)NC(=O)NC4=O)S(=O)(=O)O)(C)C
CACTVS 3.385Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C3=C(N4[CH](CC(C)(C)c(c1C)c24)[S](O)(=O)=O)C(=O)NC(=O)N3
CACTVS 3.385Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=C(N4[C@@H](CC(C)(C)c(c1C)c24)[S](O)(=O)=O)C(=O)NC(=O)N3
Name:
ZINC: ZINC000584905445
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).