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BioLiP

PDB CCD ID: T1F
Number of entries in BioLiP: 2
Chemical formula: C40 H45 N7 O4
InChI: InChI=1S/C40H45N7O4/c1-25-14-16-27(17-15-25)35(31-23-47(29-10-5-6-11-29)43-34(31)30-12-7-4-9-26(30)2)45-22-8-13-32(37(45)49)46-24-33(44(3)39(46)51)36(48)42-40-20-18-28(19-21-40)41-38(40)50/h4,7-9,12-17,22-23,28-29,33,35H,5-6,10-11,18-21,24H2,1-3H3,(H,41,50)(H,42,48)/t28-,33-,35+,40-/m1/s1
InChIKey: GUMPNBZZBQKOPS-KFTXPEDNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1[CH](CN(C1=O)C2=CC=CN([CH](c3ccc(C)cc3)c4cn(nc4c5ccccc5C)C6CCCC6)C2=O)C(=O)NC78CCC(CC7)NC8=O
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)[C@@H](c2cn(nc2c3ccccc3C)C4CCCC4)N5C=CC=C(C5=O)N6C[C@@H](N(C6=O)C)C(=O)NC78CCC(CC7)NC8=O
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)C(c2cn(nc2c3ccccc3C)C4CCCC4)N5C=CC=C(C5=O)N6CC(N(C6=O)C)C(=O)NC78CCC(CC7)NC8=O
CACTVS 3.385CN1[C@H](CN(C1=O)C2=CC=CN([C@@H](c3ccc(C)cc3)c4cn(nc4c5ccccc5C)C6CCCC6)C2=O)C(=O)NC78CCC(CC7)NC8=O
Name:(4R)-1-[1-[(S)-[1-cyclopentyl-3-(2-methylphenyl)pyrazol-4-yl]-(4-methylphenyl)methyl]-2-oxidanylidene-pyridin-3-yl]-3-methyl-2-oxidanylidene-N-(3-oxidanylidene-2-azabicyclo[2.2.2]octan-4-yl)imidazolidine-4-carboxamide
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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