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BioLiP

PDB CCD ID: AAT
Number of entries in BioLiP: 6
Chemical formula: C18 H29 N7 O3 S
InChI: InChI=1S/C18H29N7O3S/c19-6-3-1-2-4-11(5-7-20)29-8-12-14(26)15(27)18(28-12)25-10-24-13-16(21)22-9-23-17(13)25/h5,9-10,12,14-15,18,26-27H,1-4,6-8,19-20H2,(H2,21,22,23)/t12-,14-,15-,18-/m1/s1
InChIKey: SUUGLGYBZXSJAA-SCFUHWHPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341NCCCCCC(\SC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)=C/CN
ACDLabs 10.04n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CS/C(=C/CN)CCCCCN)N
CACTVS 3.341NCCCCCC(SC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)=CCN
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSC(=CCN)CCCCCN)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSC(=CCN)CCCCCN)O)O)N
Name:S-ADENOSYL-1,8-DIAMINO-3-THIOOCTANE
DrugBank: DB02844
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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