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BioLiP

PDB CCD ID: 3JB
Number of entries in BioLiP: 1
Chemical formula: C20 H17 N7 O2
InChI: InChI=1S/C20H17N7O2/c1-12-25-18(26-29-12)16-10-27(5-6-28-16)20-17-15(9-22-19(17)23-11-24-20)14-4-2-3-13(7-14)8-21/h2-4,7,9,11,16H,5-6,10H2,1H3,(H,22,23,24)/t16-/m1/s1
InChIKey: SAOVTENLRUIQAM-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1onc(n1)[CH]2CN(CCO2)c3ncnc4[nH]cc(c5cccc(c5)C#N)c34
OpenEye OEToolkits 1.9.2Cc1nc(no1)C2CN(CCO2)c3c4c(c[nH]c4ncn3)c5cccc(c5)C#N
OpenEye OEToolkits 1.9.2Cc1nc(no1)[C@H]2CN(CCO2)c3c4c(c[nH]c4ncn3)c5cccc(c5)C#N
CACTVS 3.385Cc1onc(n1)[C@H]2CN(CCO2)c3ncnc4[nH]cc(c5cccc(c5)C#N)c34
ACDLabs 12.01N#Cc1cccc(c1)c5c2c(ncnc2N4CCOC(c3nc(on3)C)C4)nc5
Name:3-{4-[(2R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile
ChEMBL: CHEMBL3393450
ZINC: ZINC000224867208
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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