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BioLiP Library

PDB CCD ID: W28
Number of entries in BioLiP: 3
Chemical formula: C22 H30 N4 O4
InChI: InChI=1S/C22H30N4O4/c1-13(2)9-18(21(29)24-16(12-27)10-15-7-8-23-20(15)28)26-22(30)19-11-14-5-3-4-6-17(14)25-19/h3-6,11,13,15-16,18,25,27H,7-10,12H2,1-2H3,(H,23,28)(H,24,29)(H,26,30)/t15-,16-,18-/m0/s1
InChIKey: GSGDUCVRBYFHMQ-BQFCYCMXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)C[CH](NC(=O)c1[nH]c2ccccc2c1)C(=O)N[CH](CO)C[CH]3CCNC3=O
ACDLabs 12.01CC(C)CC(NC(=O)c1cc2ccccc2[NH]1)C(=O)NC(CC1CCNC1=O)CO
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)CO)NC(=O)c2cc3ccccc3[nH]2
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1CCNC1=O)CO)NC(=O)c2cc3ccccc3[nH]2
CACTVS 3.385CC(C)C[C@H](NC(=O)c1[nH]c2ccccc2c1)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O
Name:N-[(2S)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-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)(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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