SEQ2FUN

BioLiP

PDB CCD ID: A1BCD
Number of entries in BioLiP: 1
Chemical formula: C13 H18 N4 O
InChI: InChI=1S/C13H18N4O/c18-13(5-2-1-3-6-13)8-15-12-10-4-7-14-11(10)16-9-17-12/h4,7,9,18H,1-3,5-6,8H2,(H2,14,15,16,17)
InChIKey: MNUMSXXVBVMLQH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC1(CCCCC1)CNc2ncnc3[nH]ccc23
ACDLabs 14.52OC1(CCCCC1)CNc1ncnc2[NH]ccc21
OpenEye OEToolkits 3.1.0.0c1c[nH]c2c1c(ncn2)NCC3(CCCCC3)O
Name:1-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexan-1-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).