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BioLiP Library

PDB CCD ID: W1C
Number of entries in BioLiP: 1
Chemical formula: C21 H32 N4 O5
InChI: InChI=1S/C21H32N4O5/c1-21(2,3)10-17(25-20(29)30-13-14-5-4-7-22-11-14)19(28)24-16(12-26)9-15-6-8-23-18(15)27/h4-5,7,11,15-17,26H,6,8-10,12-13H2,1-3H3,(H,23,27)(H,24,28)(H,25,29)/t15-,16+,17-/m0/s1
InChIKey: YDBCMDSLDVEKPS-BBWFWOEESA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CC(C)(C)CC(NC(=O)OCc1cccnc1)C(=O)NC(CC1CCNC1=O)CO
OpenEye OEToolkits 2.0.7CC(C)(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)CO)NC(=O)OCc2cccnc2
OpenEye OEToolkits 2.0.7CC(C)(C)CC(C(=O)NC(CC1CCNC1=O)CO)NC(=O)OCc2cccnc2
CACTVS 3.385CC(C)(C)C[CH](NC(=O)OCc1cccnc1)C(=O)N[CH](CO)C[CH]2CCNC2=O
CACTVS 3.385CC(C)(C)C[C@H](NC(=O)OCc1cccnc1)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O
Name:N-{(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-N~2~-{[(pyridin-3-yl)methoxy]carbonyl}-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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