SEQ2FUN

BioLiP

PDB CCD ID: 6IH
Number of entries in BioLiP: 2
Chemical formula: C23 H30 N7 O9 S
InChI: InChI=1S/C23H29N7O9S/c1-37-14-5-11(13(30(35)36)6-15(14)38-2)7-40(4-3-12(24)23(33)34)8-16-18(31)19(32)22(39-16)29-10-28-17-20(25)26-9-27-21(17)29/h5-6,9-10,12,16,18-19,22,31-32H,3-4,7-8,24H2,1-2H3,(H2-,25,26,27,33,34)/p+1/t12-,16-,18-,19-,22-,40-/m1/s1
InChIKey: NCSAUAMMJYNZMS-PKJLSVNESA-O
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc(C[S+](CC[CH](N)C(O)=O)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)c(cc1OC)[N+]([O-])=O
OpenEye OEToolkits 2.0.7COc1cc(c(cc1OC)[N+](=O)[O-])C[S@@+](CC[C@H](C(=O)O)N)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
CACTVS 3.385COc1cc(C[S@@+](CC[C@@H](N)C(O)=O)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)c(cc1OC)[N+]([O-])=O
OpenEye OEToolkits 2.0.7COc1cc(c(cc1OC)[N+](=O)[O-])C[S+](CCC(C(=O)O)N)CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
Name:4,5-dimethoxy-2-nitro benzyme S-adenosyl-methionine
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).