SEQ2FUN

BioLiP

PDB CCD ID: A1A8E
Number of entries in BioLiP: 1
Chemical formula: C14 H20 N4 O
InChI: InChI=1S/C14H20N4O/c1-14(2)5-3-10(7-19)18(8-14)13-11-4-6-15-12(11)16-9-17-13/h4,6,9-10,19H,3,5,7-8H2,1-2H3,(H,15,16,17)/t10-/m0/s1
InChIKey: KDELXGRWNSVRHC-JTQLQIEISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1(C)CC[CH](CO)N(C1)c2ncnc3[nH]ccc23
CACTVS 3.385CC1(C)CC[C@@H](CO)N(C1)c2ncnc3[nH]ccc23
OpenEye OEToolkits 3.1.0.0CC1(CCC(N(C1)c2c3cc[nH]c3ncn2)CO)C
OpenEye OEToolkits 3.1.0.0CC1(CC[C@H](N(C1)c2c3cc[nH]c3ncn2)CO)C
ACDLabs 14.52OCC1CCC(C)(C)CN1c1ncnc2[NH]ccc12
Name:[(2S)-5,5-dimethyl-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).