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BioLiP

PDB CCD ID: TT8
Number of entries in BioLiP: 1
Chemical formula: C15 H22 N6 O5 S
InChI: InChI=1S/C15H22N6O5S/c1-17-12-9-13(19-5-18-12)21(6-20-9)14-11(23)10(22)8(26-14)4-27-3-2-7(16)15(24)25/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H,24,25)(H,17,18,19)/t7-,8+,10+,11+,14+/m0/s1
InChIKey: GEJILRRXJVSBCM-TWBCTODHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CNc1ncnc2n(cnc12)[CH]3O[CH](CSCC[CH](N)C(O)=O)[CH](O)[CH]3O
ACDLabs 12.01O=C(O)C(N)CCSCC3OC(n2cnc1c(ncnc12)NC)C(O)C3O
OpenEye OEToolkits 1.7.2CNc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O
CACTVS 3.370CNc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCC[C@H](N)C(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.2CNc1c2c(ncn1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O
Name:(2S)-2-azanyl-4-[[(2S,3S,4R,5R)-5-[6-(methylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic acid;
S-(N6-Methyladenosyl)-L-homocysteine
ChEMBL: CHEMBL2171174
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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