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BioLiP

PDB CCD ID: 8X8
Number of entries in BioLiP: 3
Chemical formula: C20 H29 N3 O5
InChI: InChI=1S/C20H29N3O5/c1-20(2,3)28-19(27)23-15(11-14-9-10-21-17(14)25)16(24)18(26)22-12-13-7-5-4-6-8-13/h4-8,14-16,24H,9-12H2,1-3H3,(H,21,25)(H,22,26)(H,23,27)/t14-,15-,16+/m0/s1
InChIKey: NGJBFZBVEKPTLR-HRCADAONSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)(C)OC(=O)NC(CC1CCNC1=O)C(C(=O)NCc2ccccc2)O
CACTVS 3.385CC(C)(C)OC(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](O)C(=O)NCc2ccccc2
CACTVS 3.385CC(C)(C)OC(=O)N[CH](C[CH]1CCNC1=O)[CH](O)C(=O)NCc2ccccc2
OpenEye OEToolkits 2.0.6CC(C)(C)OC(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](C(=O)NCc2ccccc2)O
Name:~{tert}-butyl ~{N}-[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]carbamate
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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