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BioLiP Library

PDB CCD ID: 7EK
Number of entries in BioLiP: 2
Chemical formula: C28 H42 N6 O4
InChI: InChI=1S/C28H42N6O4/c1-21(2)20-33(24-17-22(18-29-19-24)27(35)32-12-15-38-16-13-32)28(36)26-25(11-7-8-14-37-3)34(31-30-26)23-9-5-4-6-10-23/h4-6,9-10,21-22,24,29H,7-8,11-20H2,1-3H3/t22-,24+/m1/s1
InChIKey: SEGBKNMSWABOBA-VWNXMTODSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)CN(C1CC(CNC1)C(=O)N2CCOCC2)C(=O)c3c(n(nn3)c4ccccc4)CCCCOC
OpenEye OEToolkits 2.0.6CC(C)CN([C@H]1C[C@H](CNC1)C(=O)N2CCOCC2)C(=O)c3c(n(nn3)c4ccccc4)CCCCOC
CACTVS 3.385COCCCCc1n(nnc1C(=O)N(CC(C)C)[CH]2CNC[CH](C2)C(=O)N3CCOCC3)c4ccccc4
CACTVS 3.385COCCCCc1n(nnc1C(=O)N(CC(C)C)[C@@H]2CNC[C@@H](C2)C(=O)N3CCOCC3)c4ccccc4
ACDLabs 12.01C(COC)CCc3c(C(N(CC(C)C)C2CNCC(C(N1CCOCC1)=O)C2)=O)nnn3c4ccccc4
Name:5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide
ChEMBL: CHEMBL4129081
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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