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BioLiP

PDB CCD ID: CWC
Number of entries in BioLiP: 4
Chemical formula: C19 H22 N4 O
InChI: InChI=1S/C19H22N4O/c1-23(2)10-4-7-19(24)22-15-11-14(12-20-13-15)16-5-3-6-18-17(16)8-9-21-18/h3,5-6,8-9,11-13,21H,4,7,10H2,1-2H3,(H,22,24)
InChIKey: QVBOWRMZONBBIK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(Nc3cc(c1cccc2c1ccn2)cnc3)CCCN(C)C
OpenEye OEToolkits 1.7.6CN(C)CCCC(=O)Nc1cc(cnc1)c2cccc3c2cc[nH]3
CACTVS 3.385CN(C)CCCC(=O)Nc1cncc(c1)c2cccc3[nH]ccc23
Name:4-(dimethylamino)-N-[5-(1H-indol-4-yl)pyridin-3-yl]butanamide
ChEMBL: CHEMBL3425950
ZINC: ZINC000230520996
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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