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BioLiP

PDB CCD ID: 69G
Number of entries in BioLiP: 4
Chemical formula: C20 H21 N3 O2
InChI: InChI=1S/C20H21N3O2/c1-4-5-11-23-13-17(16-9-10-21-18(16)20(23)25)14-7-6-8-15(12-14)19(24)22(2)3/h4-10,12-13,21H,11H2,1-3H3/b5-4+
InChIKey: RJEMCUZKQLRUIS-SNAWJCMRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C/C=C/CN1C=C(c2cccc(c2)C(=O)N(C)C)c3cc[nH]c3C1=O
OpenEye OEToolkits 2.0.4C/C=C/CN1C=C(c2cc[nH]c2C1=O)c3cccc(c3)C(=O)N(C)C
CACTVS 3.385CC=CCN1C=C(c2cccc(c2)C(=O)N(C)C)c3cc[nH]c3C1=O
ACDLabs 12.01C(\C=C\C)N1C(c3c(C(=C1)c2cccc(c2)C(=O)N(C)C)ccn3)=O
OpenEye OEToolkits 2.0.4CC=CCN1C=C(c2cc[nH]c2C1=O)c3cccc(c3)C(=O)N(C)C
Name:3-{6-[(2E)-but-2-en-1-yl]-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl}-N,N-dimethylbenzamide
ChEMBL: CHEMBL4519632
ZINC: ZINC000584904833
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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