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BioLiP

PDB CCD ID: 9ZP
Number of entries in BioLiP: 1
Chemical formula: C25 H32 N8 O2
InChI: InChI=1S/C25H32N8O2/c1-3-19-23-31-27-14-32(23)20-13-26-25(30-22(20)33(19)17-6-4-5-7-17)29-18-11-8-15(12-21(18)35-2)24(34)28-16-9-10-16/h8,11-14,16-17,19,23,31H,3-7,9-10H2,1-2H3,(H,28,34)(H,26,29,30)/t19-,23-/m1/s1
InChIKey: BNAAGNVFCJFJIF-AUSIDOKSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[C@@H]1[C@@H]2NN=CN2c3cnc(Nc4ccc(cc4OC)C(=O)NC5CC5)nc3N1C6CCCC6
OpenEye OEToolkits 1.9.2CCC1C2NN=CN2c3cnc(nc3N1C4CCCC4)Nc5ccc(cc5OC)C(=O)NC6CC6
ACDLabs 12.01O=C(NC1CC1)c2ccc(c(OC)c2)Nc5nc4N(C(C3N(C=NN3)c4cn5)CC)C6CCCC6
OpenEye OEToolkits 1.9.2CC[C@@H]1C2NN=CN2c3cnc(nc3N1C4CCCC4)Nc5ccc(cc5OC)C(=O)NC6CC6
CACTVS 3.385CC[CH]1[CH]2NN=CN2c3cnc(Nc4ccc(cc4OC)C(=O)NC5CC5)nc3N1C6CCCC6
Name:4-[[(4R)-5-cyclopentyl-4-ethyl-3a,4-dihydro-3H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-cyclopropyl-3-methoxy-benzamide
ZINC: ZINC000095921027
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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