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BioLiP Library

PDB CCD ID: A1H68
Number of entries in BioLiP: 2
Chemical formula: C28 H39 N3 O6
InChI: InChI=1S/C28H39N3O6/c1-30-17-19(16-29-30)18-37-28(33)22-12-8-9-13-31(22)27(32)25(20-10-6-5-7-11-20)21-14-23(34-2)26(36-4)24(15-21)35-3/h14-17,20,22,25H,5-13,18H2,1-4H3/t22-,25-/m0/s1
InChIKey: AJBBOEPXPCJPNB-DHLKQENFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1cc(cn1)COC(=O)C2CCCCN2C(=O)C(c3cc(c(c(c3)OC)OC)OC)C4CCCCC4
CACTVS 3.385COc1cc(cc(OC)c1OC)[CH](C2CCCCC2)C(=O)N3CCCC[CH]3C(=O)OCc4cnn(C)c4
OpenEye OEToolkits 2.0.7Cn1cc(cn1)COC(=O)[C@@H]2CCCCN2C(=O)[C@H](c3cc(c(c(c3)OC)OC)OC)C4CCCCC4
CACTVS 3.385COc1cc(cc(OC)c1OC)[C@H](C2CCCCC2)C(=O)N3CCCC[C@H]3C(=O)OCc4cnn(C)c4
Name:(1-methylpyrazol-4-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate
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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