SEQ2FUN

BioLiP

PDB CCD ID: A1BAG
Number of entries in BioLiP: 1
Chemical formula: C16 H20 N6 O
InChI: InChI=1S/C16H20N6O/c1-10-13(7-21(2)20-10)14-4-3-11(8-23)22(14)16-12-5-6-17-15(12)18-9-19-16/h5-7,9,11,14,23H,3-4,8H2,1-2H3,(H,17,18,19)/t11-,14+/m0/s1
InChIKey: ZPAUFTDKMUAIQM-SMDDNHRTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1cc([CH]2CC[CH](CO)N2c3ncnc4[nH]ccc34)c(C)n1
OpenEye OEToolkits 3.1.0.0Cc1c(cn(n1)C)[C@H]2CC[C@H](N2c3c4cc[nH]c4ncn3)CO
ACDLabs 14.52Cc1nn(C)cc1C1CCC(CO)N1c1ncnc2[NH]ccc21
OpenEye OEToolkits 3.1.0.0Cc1c(cn(n1)C)C2CCC(N2c3c4cc[nH]c4ncn3)CO
CACTVS 3.385Cn1cc([C@H]2CC[C@@H](CO)N2c3ncnc4[nH]ccc34)c(C)n1
Name:[(2S,5R)-5-(1,3-dimethyl-1H-pyrazol-4-yl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-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).