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BioLiP

PDB CCD ID: M6L
Number of entries in BioLiP: 4
Chemical formula: C26 H36 N4 O5
InChI: InChI=1S/C26H36N4O5/c1-4-10-21(23(31)25(33)28-16-20-13-8-9-14-27-20)29-24(32)22(15-18(2)3)30-26(34)35-17-19-11-6-5-7-12-19/h5-9,11-14,18,21-23,31H,4,10,15-17H2,1-3H3,(H,28,33)(H,29,32)(H,30,34)/t21-,22-,23-/m0/s1
InChIKey: BZCGBQKQJMICGE-VABKMULXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)[C@H](O)C(=O)NCc2ccccn2
OpenEye OEToolkits 2.0.7CCC[C@@H]([C@@H](C(=O)NCc1ccccn1)O)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2
OpenEye OEToolkits 2.0.7CCCC(C(C(=O)NCc1ccccn1)O)NC(=O)C(CC(C)C)NC(=O)OCc2ccccc2
CACTVS 3.385CCC[CH](NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1)[CH](O)C(=O)NCc2ccccn2
Name:(phenylmethyl) ~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S},3~{S})-2-oxidanyl-1-oxidanylidene-1-(pyridin-2-ylmethylamino)hexan-3-yl]amino]pentan-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).
  • 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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