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BioLiP

PDB CCD ID: SMM
Number of entries in BioLiP: 18
Chemical formula: C16 H26 N6 O5 S
InChI: InChI=1S/C16H26N6O5S/c1-26-16(25)8(17)3-4-28(2)5-9-11(23)12(24)15(27-9)22-7-21-10-13(18)19-6-20-14(10)22/h6-9,11-12,15,23-24,28H,3-5,17H2,1-2H3,(H2,18,19,20)/t8-,9+,11+,12+,15+/m0/s1
InChIKey: NAKVRMNIKCRDOL-OPYVMVOTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0COC(=O)C(CCS(C)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)N
OpenEye OEToolkits 1.5.0COC(=O)[C@H](CC[S@H](C)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N
CACTVS 3.341COC(=O)[CH](N)CC[SH](C)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
CACTVS 3.341COC(=O)[C@@H](N)CC[SH](C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
ACDLabs 10.04O=C(OC)C(N)CCS(C)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
Name:S-ADENOSYLMETHIONINE METHYL ESTER
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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