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BioLiP

PDB CCD ID: 44T
Number of entries in BioLiP: 3
Chemical formula: C23 H32 N6 O3 S
InChI: InChI=1S/C23H32N6O3S/c1-2-15-5-8-26-12-16(15)11-25-7-3-4-10-33-13-18-19(30)20(31)23(32-18)29-9-6-17-21(24)27-14-28-22(17)29/h5-6,8-9,12,14,18-20,23,25,30-31H,2-4,7,10-11,13H2,1H3,(H2,24,27,28)/t18-,19-,20-,23-/m1/s1
InChIKey: BAIOUYWLRAHGMQ-GLHSZLCASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCc1ccncc1CNCCCCSC[C@@H]2[C@H]([C@H]([C@@H](O2)n3ccc4c3ncnc4N)O)O
CACTVS 3.385CCc1ccncc1CNCCCCSC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3ccc4c(N)ncnc34
OpenEye OEToolkits 2.0.7CCc1ccncc1CNCCCCSCC2C(C(C(O2)n3ccc4c3ncnc4N)O)O
ACDLabs 12.01CCc1ccncc1CNCCCCSCC1OC(n2ccc3c(N)ncnc32)C(O)C1O
CACTVS 3.385CCc1ccncc1CNCCCCSC[CH]2O[CH]([CH](O)[CH]2O)n3ccc4c(N)ncnc34
Name:7-[5-S-(4-{[(4-ethylpyridin-3-yl)methyl]amino}butyl)-5-thio-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
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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