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BioLiP Library

PDB CCD ID: 7XK
Number of entries in BioLiP: 2
Chemical formula: C27 H40 N4 O6
InChI: InChI=1S/C27H40N4O6/c1-27(2,3)14-21(24(34)29-20(15-32)13-19-11-12-28-23(19)33)30-25(35)22(18-9-10-18)31-26(36)37-16-17-7-5-4-6-8-17/h4-8,18-22,32H,9-16H2,1-3H3,(H,28,33)(H,29,34)(H,30,35)(H,31,36)/t19-,20-,21-,22-/m0/s1
InChIKey: CGQZXXIEHUKDIH-CMOCDZPBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)CC(C(=O)NC(CC1CCNC1=O)CO)NC(=O)C(C2CC2)NC(=O)OCc3ccccc3
CACTVS 3.385CC(C)(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C2CC2)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O
CACTVS 3.385CC(C)(C)C[CH](NC(=O)[CH](NC(=O)OCc1ccccc1)C2CC2)C(=O)N[CH](CO)C[CH]3CCNC3=O
ACDLabs 12.01O=C(OCc1ccccc1)NC(C1CC1)C(=O)NC(CC(C)(C)C)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)[C@H](C2CC2)NC(=O)OCc3ccccc3
Name:N~2~-[(2S)-2-{[(benzyloxy)carbonyl]amino}-2-cyclopropylacetyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-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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