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BioLiP

PDB CCD ID: 1PM
Number of entries in BioLiP: 1
Chemical formula: C23 H25 N7 O5
InChI: InChI=1S/C23H25N7O5/c1-33-23(32)28-8-9-30(20-4-5-25-22(27-20)29-7-6-24-14-29)17(13-28)11-21(31)26-12-16-2-3-18-19(10-16)35-15-34-18/h2-7,10,14,17H,8-9,11-13,15H2,1H3,(H,26,31)/t17-/m0/s1
InChIKey: NVYMEDQKBQMAKF-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352COC(=O)N1CCN([CH](C1)CC(=O)NCc2ccc3OCOc3c2)c4ccnc(n4)n5ccnc5
CACTVS 3.352COC(=O)N1CCN([C@H](C1)CC(=O)NCc2ccc3OCOc3c2)c4ccnc(n4)n5ccnc5
OpenEye OEToolkits 1.6.1COC(=O)N1CCN(C(C1)CC(=O)NCc2ccc3c(c2)OCO3)c4ccnc(n4)n5ccnc5
OpenEye OEToolkits 1.6.1COC(=O)N1CCN([C@H](C1)CC(=O)NCc2ccc3c(c2)OCO3)c4ccnc(n4)n5ccnc5
Name:methyl (3S)-3-{2-[(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl}-4-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
ChEMBL: CHEMBL385324
ZINC: ZINC000029332358
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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