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BioLiP

PDB CCD ID: NQY
Number of entries in BioLiP: 1
Chemical formula: C26 H34 N6 O3
InChI: InChI=1S/C26H34N6O3/c1-30-14-11-18(12-15-30)27-25(33)17-7-8-19(22(16-17)35-3)28-23-10-9-20-24(29-23)32-13-5-4-6-21(32)26(34)31(20)2/h7-10,16,18,21H,4-6,11-15H2,1-3H3,(H,27,33)(H,28,29)/t21-/m1/s1
InChIKey: AVGGLPRMVXANOV-OAQYLSRUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1CCC(CC1)NC(=O)c2ccc(c(c2)OC)Nc3ccc4c(n3)N5CCCCC5C(=O)N4C
OpenEye OEToolkits 2.0.7CN1CCC(CC1)NC(=O)c2ccc(c(c2)OC)Nc3ccc4c(n3)N5CCCC[C@@H]5C(=O)N4C
CACTVS 3.385COc1cc(ccc1Nc2ccc3N(C)C(=O)[C@H]4CCCCN4c3n2)C(=O)NC5CCN(C)CC5
CACTVS 3.385COc1cc(ccc1Nc2ccc3N(C)C(=O)[CH]4CCCCN4c3n2)C(=O)NC5CCN(C)CC5
ACDLabs 12.01c2c1N(C(=O)C5CCCCN5c1nc(c2)Nc4c(cc(C(NC3CCN(CC3)C)=O)cc4)OC)C
Name:3-methoxy-4-{[(6aR)-5-methyl-6-oxo-6,6a,7,8,9,10-hexahydro-5H-dipyrido[1,2-a:3',2'-e]pyrazin-2-yl]amino}-N-(1-methylpiperidin-4-yl)benzamide
ChEMBL: CHEMBL4573352
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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