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BioLiP

PDB CCD ID: QIE
Number of entries in BioLiP: 1
Chemical formula: C19 H17 Br N4 O2
InChI: InChI=1S/C19H17BrN4O2/c20-16-7-2-8-17(22-16)23-19(26)15-6-3-9-24(15)18(25)11-13-4-1-5-14(10-13)12-21/h1-2,4-5,7-8,10,15H,3,6,9,11H2,(H,22,23,26)/t15-/m0/s1
InChIKey: GFCSVBQGHZQNKJ-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C#N)CC(=O)N2CCC[C@H]2C(=O)Nc3cccc(n3)Br
CACTVS 3.385Brc1cccc(NC(=O)[C@@H]2CCCN2C(=O)Cc3cccc(c3)C#N)n1
ACDLabs 12.01O=C(Nc1cccc(Br)n1)C1CCCN1C(=O)Cc1cccc(C#N)c1
CACTVS 3.385Brc1cccc(NC(=O)[CH]2CCCN2C(=O)Cc3cccc(c3)C#N)n1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C#N)CC(=O)N2CCCC2C(=O)Nc3cccc(n3)Br
Name:N-(6-bromopyridin-2-yl)-1-[(3-cyanophenyl)acetyl]-L-prolinamide
ChEMBL: CHEMBL5220109
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)(download the PDF file).
  • 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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