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BioLiP

PDB CCD ID: R8H
Number of entries in BioLiP: 3
Chemical formula: C28 H30 N4 O4
InChI: InChI=1S/C28H30N4O4/c33-25-15-14-24(32(25)19-21-11-5-2-6-12-21)27(35)31-23(17-20-9-3-1-4-10-20)26(34)28(36)30-18-22-13-7-8-16-29-22/h1-13,16,23-24,26,34H,14-15,17-19H2,(H,30,36)(H,31,35)/t23-,24-,26+/m1/s1
InChIKey: LGWQYJCCERJRJX-MZKUHISZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(C(C(=O)NCc2ccccn2)O)NC(=O)C3CCC(=O)N3Cc4ccccc4
CACTVS 3.385O[CH]([CH](Cc1ccccc1)NC(=O)[CH]2CCC(=O)N2Cc3ccccc3)C(=O)NCc4ccccn4
OpenEye OEToolkits 2.0.7c1ccc(cc1)C[C@H]([C@@H](C(=O)NCc2ccccn2)O)NC(=O)[C@H]3CCC(=O)N3Cc4ccccc4
CACTVS 3.385O[C@@H]([C@@H](Cc1ccccc1)NC(=O)[C@H]2CCC(=O)N2Cc3ccccc3)C(=O)NCc4ccccn4
Name:(2~{R})-5-oxidanylidene-~{N}-[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-1-(phenylmethyl)pyrrolidine-2-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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