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BioLiP

PDB CCD ID: N9G
Number of entries in BioLiP: 1
Chemical formula: C21 H22 N6 O2
InChI: InChI=1S/C21H22N6O2/c1-26(2)19(28)14-3-6-17(24-12-14)25-18-11-16(7-9-23-18)27-10-8-21(13-22,20(27)29)15-4-5-15/h3,6-7,9,11-12,15H,4-5,8,10H2,1-2H3,(H,23,24,25)/t21-/m1/s1
InChIKey: CFHPNFDEUWSEIR-OAQYLSRUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(C)C(=O)c1ccc(Nc2cc(ccn2)N3CC[C@@](C#N)(C4CC4)C3=O)nc1
ACDLabs 12.01C(N(C)C)(c1ccc(nc1)Nc4cc(N3C(C(C2CC2)(C#N)CC3)=O)ccn4)=O
OpenEye OEToolkits 2.0.7CN(C)C(=O)c1ccc(nc1)Nc2cc(ccn2)N3CCC(C3=O)(C#N)C4CC4
CACTVS 3.385CN(C)C(=O)c1ccc(Nc2cc(ccn2)N3CC[C](C#N)(C4CC4)C3=O)nc1
OpenEye OEToolkits 2.0.7CN(C)C(=O)c1ccc(nc1)Nc2cc(ccn2)N3CC[C@@](C3=O)(C#N)C4CC4
Name:6-({4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]pyridin-2-yl}amino)-N,N-dimethylpyridine-3-carboxamide
ChEMBL: CHEMBL4636795
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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