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BioLiP

PDB CCD ID: 4IT
Number of entries in BioLiP: 2
Chemical formula: C23 H31 N5 O4
InChI: InChI=1S/C23H31N5O4/c1-13(2)9-18(22(30)26-15(12-24)10-14-7-8-25-21(14)29)28-23(31)19-11-16-17(27-19)5-4-6-20(16)32-3/h4-6,11-15,18,24,27H,7-10H2,1-3H3,(H,25,29)(H,26,30)(H,28,31)/b24-12+/t14-,15-,18-/m0/s1
InChIKey: FFNRAVWDJXOFBV-NGIQPVBXSA-N
SMILES:
SoftwareSMILES
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=N
CACTVS 3.385COc1cccc2[nH]c(cc12)C(=O)N[CH](CC(C)C)C(=O)N[CH](C[CH]3CCNC3=O)C=N
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1CCNC1=O)C=N)NC(=O)c2cc3c([nH]2)cccc3OC
OpenEye OEToolkits 2.0.7[H]/N=C/[C@H](CC1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)c2cc3c([nH]2)cccc3OC
ACDLabs 12.01COc1cccc2[NH]c(cc12)C(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C=N
Name:N-[(2S)-1-({(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-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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