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BioLiP

PDB CCD ID: 0NT
Number of entries in BioLiP: 2
Chemical formula: C21 H28 N6 O
InChI: InChI=1S/C21H28N6O/c1-14(2)26-9-3-4-18(26)21(28)25-10-6-15(7-11-25)27-13-24-17-12-23-20-16(19(17)27)5-8-22-20/h5,8,12-15,18H,3-4,6-7,9-11H2,1-2H3,(H,22,23)/t18-/m0/s1
InChIKey: XDHQVHVOFHWRNB-SFHVURJKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)N1CCC[C@H]1C(=O)N2CCC(CC2)n3cnc4c3c5cc[nH]c5nc4
ACDLabs 12.01O=C(N4CCC(n1c2c3ccnc3ncc2nc1)CC4)C5N(C(C)C)CCC5
CACTVS 3.370CC(C)N1CCC[CH]1C(=O)N2CC[CH](CC2)n3cnc4cnc5[nH]ccc5c34
CACTVS 3.370CC(C)N1CCC[C@H]1C(=O)N2CC[C@@H](CC2)n3cnc4cnc5[nH]ccc5c34
OpenEye OEToolkits 1.7.6CC(C)N1CCCC1C(=O)N2CCC(CC2)n3cnc4c3c5cc[nH]c5nc4
Name:[4-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)piperidin-1-yl][(2S)-1-(propan-2-yl)pyrrolidin-2-yl]methanone
ChEMBL: CHEMBL2152405
ZINC: ZINC000095576585
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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