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BioLiP

PDB CCD ID: JR0
Number of entries in BioLiP: 1
Chemical formula: C34 H39 N7 O5
InChI: InChI=1S/C34H39N7O5/c1-22-19-27(31(42)35-21-23-7-5-4-6-8-23)38-34(36-22)41-13-11-24(12-14-41)32(43)39-15-17-40(18-16-39)33(44)28-20-25-26(37-28)9-10-29(45-2)30(25)46-3/h4-10,19-20,24,37H,11-18,21H2,1-3H3,(H,35,42)
InChIKey: PJHZEAWAAMNJHJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(C1CCN(CC1)c1nc(C)cc(n1)C(=O)NCc1ccccc1)N1CCN(CC1)C(=O)c1cc2c(OC)c(OC)ccc2[NH]1
OpenEye OEToolkits 2.0.7Cc1cc(nc(n1)N2CCC(CC2)C(=O)N3CCN(CC3)C(=O)c4cc5c([nH]4)ccc(c5OC)OC)C(=O)NCc6ccccc6
CACTVS 3.385COc1ccc2[nH]c(cc2c1OC)C(=O)N3CCN(CC3)C(=O)C4CCN(CC4)c5nc(C)cc(n5)C(=O)NCc6ccccc6
Name:N-benzyl-2-{4-[4-(4,5-dimethoxy-1H-indole-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl}-6-methylpyrimidine-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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