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BioLiP

PDB CCD ID: YFK
Number of entries in BioLiP: 2
Chemical formula: C24 H32 N4 O4
InChI: InChI=1S/C24H32N4O4/c1-5-16(12-15-9-10-25-22(15)29)26-23(30)19(11-14(2)3)28-24(31)20-13-17-18(27-20)7-6-8-21(17)32-4/h5-8,13-16,19,27H,1,9-12H2,2-4H3,(H,25,29)(H,26,30)(H,28,31)/t15-,16+,19-/m0/s1
InChIKey: UWAHXCKRRCFZCB-FCEWJHQRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1CCNC1=O)C=C)NC(=O)c2cc3c([nH]2)cccc3OC
CACTVS 3.385COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=C
ACDLabs 12.01COc1cccc2[NH]c(cc12)C(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C=C
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=C)NC(=O)c2cc3c([nH]2)cccc3OC
CACTVS 3.385COc1cccc2[nH]c(cc12)C(=O)N[CH](CC(C)C)C(=O)N[CH](C[CH]3CCNC3=O)C=C
Name:4-methoxy-N-[(2S)-4-methyl-1-oxo-1-({(2S)-1-[(3S)-2-oxopyrrolidin-3-yl]but-3-en-2-yl}amino)pentan-2-yl]-1H-indole-2-carboxamide
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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