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BioLiP

PDB CCD ID: A1D9H
Number of entries in BioLiP: 1
Chemical formula: C27 H41 N5 O5
InChI: InChI=1S/C27H41N5O5/c1-26(2,3)21(32-25(36)37-27(4,5)6)24(35)31-20(14-17-10-8-7-9-11-17)23(34)30-19(16-28)15-18-12-13-29-22(18)33/h7-11,16,18-21,28H,12-15H2,1-6H3,(H,29,33)(H,30,34)(H,31,35)(H,32,36)/b28-16+/t18-,19+,20+,21-/m1/s1
InChIKey: YWXGXHNDBCVDDN-NFIWZKORSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7[H]/N=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C
OpenEye OEToolkits 2.0.7CC(C)(C)C(C(=O)NC(Cc1ccccc1)C(=O)NC(CC2CCNC2=O)C=N)NC(=O)OC(C)(C)C
CACTVS 3.385CC(C)(C)OC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=N)C(C)(C)C
CACTVS 3.385CC(C)(C)OC(=O)N[CH](C(=O)N[CH](Cc1ccccc1)C(=O)N[CH](C[CH]2CCNC2=O)C=N)C(C)(C)C
Name:tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-azanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3,3-dimethyl-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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