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BioLiP

PDB CCD ID: 0NL
Number of entries in BioLiP: 2
Chemical formula: C18 H23 N5 O2
InChI: InChI=1S/C18H23N5O2/c1-18(2,3)25-17(24)22-11-4-5-12(8-11)23-10-21-14-9-20-16-13(15(14)23)6-7-19-16/h6-7,9-12H,4-5,8H2,1-3H3,(H,19,20)(H,22,24)/t11-,12-/m1/s1
InChIKey: GAVWHEZXKOVIQY-VXGBXAGGSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(OC(C)(C)C)NC4CCC(n3cnc2cnc1nccc1c23)C4
OpenEye OEToolkits 1.7.6CC(C)(C)OC(=O)NC1CCC(C1)n2cnc3c2c4cc[nH]c4nc3
CACTVS 3.370CC(C)(C)OC(=O)N[CH]1CC[CH](C1)n2cnc3cnc4[nH]ccc4c23
OpenEye OEToolkits 1.7.6CC(C)(C)OC(=O)N[C@@H]1CC[C@H](C1)n2cnc3c2c4cc[nH]c4nc3
CACTVS 3.370CC(C)(C)OC(=O)N[C@@H]1CC[C@H](C1)n2cnc3cnc4[nH]ccc4c23
Name:tert-butyl [(1R,3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)cyclopentyl]carbamate
ChEMBL: CHEMBL2152296
ZINC: ZINC000095579955
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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