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BioLiP Library

PDB CCD ID: UJ4
Number of entries in BioLiP: 1
Chemical formula: C27 H31 N3 O4
InChI: InChI=1S/C27H31N3O4/c1-6-25(31)30(22-11-9-20(10-12-22)19(3)33-4)26(21-8-7-15-28-17-21)27(32)29-24-14-13-23(34-5)16-18(24)2/h7-17,19,26H,6H2,1-5H3,(H,29,32)/t19-,26+/m0/s1
InChIKey: QDPHPMZTNKBBHJ-AFMDSPMNSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N(c1c(C)cc(cc1)OC)C(=O)C(c2cccnc2)N(c3ccc(cc3)C(OC)C)C(CC)=O
OpenEye OEToolkits 2.0.7CCC(=O)N(c1ccc(cc1)C(C)OC)C(c2cccnc2)C(=O)Nc3ccc(cc3C)OC
CACTVS 3.385CCC(=O)N([C@@H](C(=O)Nc1ccc(OC)cc1C)c2cccnc2)c3ccc(cc3)[C@H](C)OC
OpenEye OEToolkits 2.0.7CCC(=O)N(c1ccc(cc1)[C@H](C)OC)[C@H](c2cccnc2)C(=O)Nc3ccc(cc3C)OC
CACTVS 3.385CCC(=O)N([CH](C(=O)Nc1ccc(OC)cc1C)c2cccnc2)c3ccc(cc3)[CH](C)OC
Name:N-{4-[(1S)-1-methoxyethyl]phenyl}-N-[(1R)-2-[(4-methoxy-2-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide
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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