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BioLiP

PDB CCD ID: 9GI
Number of entries in BioLiP: 1
Chemical formula: C33 H51 N5 O7
InChI: InChI=1S/C33H51N5O7/c1-6-27(39)38(20-25-17-18-34-29(25)40)37-30(41)26(19-23-13-9-7-10-14-23)35-31(42)28(22(2)45-33(3,4)5)36-32(43)44-21-24-15-11-8-12-16-24/h8,11-12,15-16,22-23,25-26,28H,6-7,9-10,13-14,17-21H2,1-5H3,(H,34,40)(H,35,42)(H,36,43)(H,37,41)/t22-,25+,26+,28+/m1/s1
InChIKey: BVMIPNYBILKDCO-NGXSIQFZSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CC(C)(C)OC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(CC1CCCCC1)C(=O)NN(CC1CCNC1=O)C(=O)CC
OpenEye OEToolkits 2.0.7CCC(=O)N(CC1CCNC1=O)NC(=O)C(CC2CCCCC2)NC(=O)C(C(C)OC(C)(C)C)NC(=O)OCc3ccccc3
OpenEye OEToolkits 2.0.7CCC(=O)N(C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H]([C@@H](C)OC(C)(C)C)NC(=O)OCc3ccccc3
CACTVS 3.385CCC(=O)N(C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@@H](NC(=O)OCc3ccccc3)[C@@H](C)OC(C)(C)C
CACTVS 3.385CCC(=O)N(C[CH]1CCNC1=O)NC(=O)[CH](CC2CCCCC2)NC(=O)[CH](NC(=O)OCc3ccccc3)[CH](C)OC(C)(C)C
Name:benzyl [(2S,3R)-3-tert-butoxy-1-{[(2S)-3-cyclohexyl-1-oxo-1-(2-{[(3S)-2-oxopyrrolidin-3-yl]methyl}-2-propanoylhydrazinyl)propan-2-yl]amino}-1-oxobutan-2-yl]carbamate (non-preferred name)
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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