SEQ2FUN

BioLiP

PDB CCD ID: A1CXW
Number of entries in BioLiP: 1
Chemical formula: C15 H20 N6 O
InChI: InChI=1S/C15H20N6O/c1-9(2)13(7-22)20-15-11-4-12(10-5-18-21(3)6-10)19-14(11)16-8-17-15/h4-6,8-9,13,22H,7H2,1-3H3,(H2,16,17,19,20)/t13-/m0/s1
InChIKey: UOFWLGNVGBZESA-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)[CH](CO)Nc1ncnc2[nH]c(cc12)c3cnn(C)c3
ACDLabs 14.52Cn1cc(cn1)c1[NH]c2ncnc(NC(CO)C(C)C)c2c1
OpenEye OEToolkits 3.1.0.0CC(C)C(CO)Nc1c2cc([nH]c2ncn1)c3cnn(c3)C
OpenEye OEToolkits 3.1.0.0CC(C)[C@H](CO)Nc1c2cc([nH]c2ncn1)c3cnn(c3)C
CACTVS 3.385CC(C)[C@H](CO)Nc1ncnc2[nH]c(cc12)c3cnn(C)c3
Name:(2R)-3-methyl-2-{[(6P)-6-(1-methyl-1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}butan-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).