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BioLiP

PDB CCD ID: O17
Number of entries in BioLiP: 1
Chemical formula: C30 H35 N7 O3
InChI: InChI=1S/C30H35N7O3/c1-39-9-7-34-28(38)5-3-22-2-4-23(13-26(22)40-8-6-31)35-27-14-25(33)24(18-32)29(36-27)37-30-15-19-10-20(16-30)12-21(11-19)17-30/h2-5,13-14,19-21H,7-12,15-17H2,1H3,(H,34,38)(H4,33,35,36,37)/b5-3+/t19-,20+,21-,30-
InChIKey: XFGLTLTUEITKOH-SWLKYIRASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COCCNC(=O)C=Cc1ccc(Nc2cc(N)c(C#N)c(NC34CC5CC(CC(C5)C3)C4)n2)cc1OCC#N
CACTVS 3.385COCCNC(=O)/C=C/c1ccc(Nc2cc(N)c(C#N)c(NC34CC5CC(CC(C5)C3)C4)n2)cc1OCC#N
OpenEye OEToolkits 1.7.6COCCNC(=O)/C=C/c1ccc(cc1OCC#N)Nc2cc(c(c(n2)NC34CC5CC(C3)CC(C5)C4)C#N)N
ACDLabs 12.01O=C(NCCOC)\C=C\c1ccc(cc1OCC#N)Nc5nc(NC42CC3CC(CC(C2)C3)C4)c(C#N)c(c5)N
OpenEye OEToolkits 1.7.6COCCNC(=O)C=Cc1ccc(cc1OCC#N)Nc2cc(c(c(n2)NC34CC5CC(C3)CC(C5)C4)C#N)N
Name:(2E)-3-[4-({4-amino-5-cyano-6-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-ylamino]pyridin-2-yl}amino)-2-(cyanomethoxy)phenyl]-N-(2-methoxyethyl)prop-2-enamide
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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