SEQ2FUN

BioLiP

PDB CCD ID: A1CX1
Number of entries in BioLiP: 1
Chemical formula: C16 H19 N7 O
InChI: InChI=1S/C16H19N7O/c1-9(2)14(7-24)21-16-10-4-12(20-15(10)18-8-19-16)11-6-23(3)22-13(11)5-17/h4,6,8-9,14,24H,7H2,1-3H3,(H2,18,19,20,21)/t14-/m0/s1
InChIKey: LHSBHWQHACEBNN-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52N#Cc1nn(C)cc1c1cc2c(NC(CO)C(C)C)ncnc2[NH]1
OpenEye OEToolkits 3.1.0.0CC(C)[C@H](CO)Nc1c2cc([nH]c2ncn1)c3cn(nc3C#N)C
CACTVS 3.385CC(C)[CH](CO)Nc1ncnc2[nH]c(cc12)c3cn(C)nc3C#N
OpenEye OEToolkits 3.1.0.0CC(C)C(CO)Nc1c2cc([nH]c2ncn1)c3cn(nc3C#N)C
CACTVS 3.385CC(C)[C@H](CO)Nc1ncnc2[nH]c(cc12)c3cn(C)nc3C#N
Name:(4P)-4-(4-{[(2R)-1-hydroxy-3-methylbutan-2-yl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1-methyl-1H-pyrazole-3-carbonitrile
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).