SEQ2FUN

BioLiP

PDB CCD ID: A1BAP
Number of entries in BioLiP: 1
Chemical formula: C13 H18 N4 O
InChI: InChI=1S/C13H18N4O/c1-9-3-5-17(10(6-9)7-18)13-11-2-4-14-12(11)15-8-16-13/h2,4,8-10,18H,3,5-7H2,1H3,(H,14,15,16)/t9-,10+/m1/s1
InChIKey: WWFHMNWJIHDZIZ-ZJUUUORDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CC1CCN(C(C1)CO)c2c3cc[nH]c3ncn2
OpenEye OEToolkits 3.1.0.0C[C@@H]1CCN([C@@H](C1)CO)c2c3cc[nH]c3ncn2
ACDLabs 14.52OCC1CC(C)CCN1c1ncnc2[NH]ccc12
CACTVS 3.385C[CH]1CCN([CH](CO)C1)c2ncnc3[nH]ccc23
CACTVS 3.385C[C@@H]1CCN([C@H](CO)C1)c2ncnc3[nH]ccc23
Name:[(2S,4R)-4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol
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).