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BioLiP

PDB CCD ID: 6OY
Number of entries in BioLiP: 1
Chemical formula: C32 H43 N5 O7
InChI: InChI=1S/C32H43N5O7/c1-5-43-27(38)12-11-24(16-22-13-14-33-29(22)39)34-31(41)26-17-23(21-9-7-6-8-10-21)18-37(26)32(42)28(19(2)3)35-30(40)25-15-20(4)44-36-25/h6-10,15,19,22-24,26,28H,5,11-14,16-18H2,1-4H3,(H,33,39)(H,34,41)(H,35,40)/t22-,23+,24+,26-,28-/m0/s1
InChIKey: VXYKULSXGSKGQQ-OSKYGDQXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@@H](NC(=O)c3cc(C)on3)C(C)C)c4ccccc4
OpenEye OEToolkits 1.7.6CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C2CC(CN2C(=O)C(C(C)C)NC(=O)c3cc(on3)C)c4ccccc4
OpenEye OEToolkits 1.7.6CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C(C)C)NC(=O)c3cc(on3)C)c4ccccc4
CACTVS 3.385CCOC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH]2C[CH](CN2C(=O)[CH](NC(=O)c3cc(C)on3)C(C)C)c4ccccc4
ACDLabs 12.01CCOC(=O)CCC(NC(=O)C1N(CC(C1)c2ccccc2)C(=O)C(NC(=O)c3noc(c3)C)C(C)C)CC4CCNC4=O
Name:ethyl (4R)-4-[[(2S,4S)-1-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazol-3-yl)carbonylamino]butanoyl]-4-phenyl-pyrrolidin-2-yl]carbonylamino]-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pentanoate
ZINC: ZINC000584904884
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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