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BioLiP

PDB CCD ID: T9I
Number of entries in BioLiP: 3
Chemical formula: C19 H21 N5 O4
InChI: InChI=1S/C19H21N5O4/c25-7-13-15(26)16(27)19(28-13)24-9-22-14-17(20-8-21-18(14)24)23-12-6-5-10-3-1-2-4-11(10)12/h1-4,8-9,12-13,15-16,19,25-27H,5-7H2,(H,20,21,23)/t12-,13-,15-,16-,19-/m1/s1
InChIKey: FSKMJUWPFLDDRS-BYMDKACISA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01OCC1OC(n2cnc3c(NC4CCc5ccccc54)ncnc32)C(O)C1O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CC[C@H]2Nc3c4c(ncn3)n(cn4)[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O
CACTVS 3.385OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N[CH]4CCc5ccccc45)ncnc23
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CCC2Nc3c4c(ncn3)n(cn4)C5C(C(C(O5)CO)O)O
CACTVS 3.385OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N[C@@H]4CCc5ccccc45)ncnc23
Name:N-[(1R)-2,3-dihydro-1H-inden-1-yl]adenosine
ChEMBL: CHEMBL2235600
ZINC: ZINC000003780890
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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