SEQ2FUN

BioLiP

PDB CCD ID: A1BA6
Number of entries in BioLiP: 1
Chemical formula: C14 H20 N4 O
InChI: InChI=1S/C14H20N4O/c1-10-3-2-5-14(19,7-10)8-16-13-11-4-6-15-12(11)17-9-18-13/h4,6,9-10,19H,2-3,5,7-8H2,1H3,(H2,15,16,17,18)/t10-,14+/m1/s1
InChIKey: UKAYXJLHDIJTGZ-YGRLFVJLSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52CC1CCCC(O)(C1)CNc1ncnc2[NH]ccc21
CACTVS 3.385C[C@@H]1CCC[C@@](O)(CNc2ncnc3[nH]ccc23)C1
OpenEye OEToolkits 3.1.0.0CC1CCCC(C1)(CNc2c3cc[nH]c3ncn2)O
OpenEye OEToolkits 3.1.0.0C[C@@H]1CCC[C@](C1)(CNc2c3cc[nH]c3ncn2)O
CACTVS 3.385C[CH]1CCC[C](O)(CNc2ncnc3[nH]ccc23)C1
Name:(1S,3R)-3-methyl-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).