SEQ2FUN

BioLiP

PDB CCD ID: Y3O
Number of entries in BioLiP: 5
Chemical formula: C19 H19 Cl N6
InChI: InChI=1S/C19H19ClN6/c1-11-5-6-14(22)9-26(11)19-16-15(13-4-2-3-12(7-13)8-21)17(20)25-18(16)23-10-24-19/h2-4,7,10-11,14H,5-6,9,22H2,1H3,(H,23,24,25)/t11-,14+/m0/s1
InChIKey: IWFMUUASEIUTAN-SMDDNHRTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1CCC(CN1c2c3c(c([nH]c3ncn2)Cl)c4cccc(c4)C#N)N
CACTVS 3.385C[CH]1CC[CH](N)CN1c2ncnc3[nH]c(Cl)c(c4cccc(c4)C#N)c23
OpenEye OEToolkits 2.0.7C[C@H]1CC[C@H](CN1c2c3c(c([nH]c3ncn2)Cl)c4cccc(c4)C#N)N
CACTVS 3.385C[C@H]1CC[C@@H](N)CN1c2ncnc3[nH]c(Cl)c(c4cccc(c4)C#N)c23
ACDLabs 12.01N#Cc1cccc(c1)c1c2c(ncnc2[NH]c1Cl)N1CC(N)CCC1C
Name:(3P)-3-{4-[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile
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).