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BioLiP

PDB CCD ID: 83E
Number of entries in BioLiP: 1
Chemical formula: C49 H67 N5 O6
InChI: InChI=1S/C49H67N5O6/c1-32(2)28-40(51-48(58)41(29-33(3)4)52-49(59)46(34(5)6)53(7)8)47(57)50-39(25-22-35-16-12-10-13-17-35)26-27-44(55)54-42(43(60-9)31-45(54)56)30-36-20-23-38(24-21-36)37-18-14-11-15-19-37/h10-21,23-24,31-34,39-42,46H,22,25-30H2,1-9H3,(H,50,57)(H,51,58)(H,52,59)/t39-,40-,41-,42-,46-/m0/s1
InChIKey: JLQMIAJVDKBAJR-BFALPNPBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC1=CC(=O)N([CH]1Cc2ccc(cc2)c3ccccc3)C(=O)CC[CH](CCc4ccccc4)NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)[CH](C(C)C)N(C)C
CACTVS 3.385COC1=CC(=O)N([C@H]1Cc2ccc(cc2)c3ccccc3)C(=O)CC[C@H](CCc4ccccc4)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C
ACDLabs 12.01O=C(CCC(CCc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)N(C)C)N1C(=O)C=C(OC)C1Cc1ccc(cc1)c1ccccc1
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CCc1ccccc1)CCC(=O)N2C(C(=CC2=O)OC)Cc3ccc(cc3)c4ccccc4)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)N(C)C
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)N[C@@H](CCc1ccccc1)CCC(=O)N2[C@H](C(=CC2=O)OC)Cc3ccc(cc3)c4ccccc4)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C
Name:N,N-dimethyl-L-valyl-L-leucyl-N-[(3S)-6-{(2S)-2-[([1,1'-biphenyl]-4-yl)methyl]-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}-6-oxo-1-phenylhexan-3-yl]-L-leucinamide
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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