SEQ2FUN

BioLiP

PDB CCD ID: A1A9K
Number of entries in BioLiP: 1
Chemical formula: C13 H16 N4 O
InChI: InChI=1S/C13H16N4O/c18-10-2-1-8-4-6-17(11(8)10)13-9-3-5-14-12(9)15-7-16-13/h3,5,7-8,10-11,18H,1-2,4,6H2,(H,14,15,16)/t8-,10+,11+/m1/s1
InChIKey: HFJBSPXTGIAUDA-MIMYLULJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1c[nH]c2c1c(ncn2)N3CCC4C3C(CC4)O
OpenEye OEToolkits 3.1.0.0c1c[nH]c2c1c(ncn2)N3CC[C@@H]4[C@H]3[C@H](CC4)O
CACTVS 3.385O[CH]1CC[CH]2CCN([CH]12)c3ncnc4[nH]ccc34
CACTVS 3.385O[C@H]1CC[C@@H]2CCN([C@H]12)c3ncnc4[nH]ccc34
ACDLabs 14.52OC1CCC2CCN(c3ncnc4[NH]ccc34)C12
Name:(3aR,6S,6aS)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)octahydrocyclopenta[b]pyrrol-6-ol
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).