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BioLiP

PDB CCD ID: XV9
Number of entries in BioLiP: 2
Chemical formula: C36 H46 N6 O5
InChI: InChI=1S/C36H46N6O5/c1-6-29(39-35(46)47-24-28-20-14-9-15-21-28)32(43)40-31(36(2,3)4)33(44)38-30(22-26-16-10-7-11-17-26)34(45)41(5)42(25-37)23-27-18-12-8-13-19-27/h7-21,25,29-31,37H,6,22-24H2,1-5H3,(H,38,44)(H,39,46)(H,40,43)/b37-25-/t29-,30-,31+/m0/s1
InChIKey: NHQUTJQVPJWESZ-YEPDJPBYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)N(Cc3ccccc3)C=N)C(C)(C)C
OpenEye OEToolkits 2.0.7CCC(C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)N(C)N(Cc2ccccc2)C=N)C(C)(C)C)NC(=O)OCc3ccccc3
CACTVS 3.385CC[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](C(=O)N[CH](Cc2ccccc2)C(=O)N(C)N(Cc3ccccc3)C=N)C(C)(C)C
OpenEye OEToolkits 2.0.7[H]/N=C\N(Cc1ccccc1)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](CC)NC(=O)OCc3ccccc3
Name:(phenylmethyl) ~{N}-[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-1-[[iminomethyl-(phenylmethyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-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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