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BioLiP

PDB CCD ID: AYM
Number of entries in BioLiP: 2
Chemical formula: C19 H20 N4 O
InChI: InChI=1S/C19H20N4O/c1-22(19(24)10-8-14-7-9-18(20)21-12-14)13-16-11-15-5-3-4-6-17(15)23(16)2/h3-12H,13H2,1-2H3,(H2,20,21)/b10-8+
InChIKey: AKFPMLBVLWZSQX-CSKARUKUSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(\C=C\c1ccc(nc1)N)N(C)Cc3cc2ccccc2n3C
OpenEye OEToolkits 1.5.0Cn1c2ccccc2cc1CN(C)C(=O)C=Cc3ccc(nc3)N
OpenEye OEToolkits 1.5.0Cn1c2ccccc2cc1CN(C)C(=O)\C=C\c3ccc(nc3)N
CACTVS 3.341CN(Cc1cc2ccccc2n1C)C(=O)C=Cc3ccc(N)nc3
CACTVS 3.341CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c3ccc(N)nc3
Name:3-(6-AMINOPYRIDIN-3-YL)-N-METHYL-N-[(1-METHYL-1H-INDOL-2-YL)METHYL]ACRYLAMIDE
ChEMBL: CHEMBL297053
DrugBank: DB01865
ZINC: ZINC000029401008
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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