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BioLiP

PDB CCD ID: Y3I
Number of entries in BioLiP: 7
Chemical formula: C19 H19 Cl N6
InChI: InChI=1S/C19H19ClN6/c1-11-5-14(22)9-26(8-11)19-16-15(13-4-2-3-12(6-13)7-21)17(20)25-18(16)23-10-24-19/h2-4,6,10-11,14H,5,8-9,22H2,1H3,(H,23,24,25)/t11-,14+/m0/s1
InChIKey: BSBZFPBEYMSVPJ-SMDDNHRTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1CC(CN(C1)c2c3c(c([nH]c3ncn2)Cl)c4cccc(c4)C#N)N
ACDLabs 12.01N#Cc1cccc(c1)c1c2c(ncnc2[NH]c1Cl)N1CC(C)CC(N)C1
OpenEye OEToolkits 2.0.7C[C@H]1C[C@H](CN(C1)c2c3c(c([nH]c3ncn2)Cl)c4cccc(c4)C#N)N
CACTVS 3.385C[CH]1C[CH](N)CN(C1)c2ncnc3[nH]c(Cl)c(c4cccc(c4)C#N)c23
CACTVS 3.385C[C@H]1C[C@@H](N)CN(C1)c2ncnc3[nH]c(Cl)c(c4cccc(c4)C#N)c23
Name:(3P)-3-{4-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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