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BioLiP

PDB CCD ID: L3T
Number of entries in BioLiP: 4
Chemical formula: C35 H40 N6 O5
InChI: InChI=1S/C35H40N6O5/c1-22-9-5-6-10-24(22)19-38-32(44)28(17-23-13-15-36-16-14-23)40-33(45)29(18-30(42)39-21-35(2,3)4)41-34(46)31(43)26-20-37-27-12-8-7-11-25(26)27/h5-16,20,28-29,37H,17-19,21H2,1-4H3,(H,38,44)(H,39,42)(H,40,45)(H,41,46)/t28-,29-/m0/s1
InChIKey: GXQREPYVKBZJGC-VMPREFPWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Cc1ccccc1CNC(=O)[C@H](Cc2ccncc2)NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)C(=O)c3c[nH]c4ccccc34
CACTVS 3.370Cc1ccccc1CNC(=O)[CH](Cc2ccncc2)NC(=O)[CH](CC(=O)NCC(C)(C)C)NC(=O)C(=O)c3c[nH]c4ccccc34
ACDLabs 12.01O=C(NCc1ccccc1C)C(NC(=O)C(NC(=O)C(=O)c3c2ccccc2nc3)CC(=O)NCC(C)(C)C)Cc4ccncc4
OpenEye OEToolkits 1.7.0Cc1ccccc1CNC(=O)C(Cc2ccncc2)NC(=O)C(CC(=O)NCC(C)(C)C)NC(=O)C(=O)c3c[nH]c4c3cccc4
OpenEye OEToolkits 1.7.0Cc1ccccc1CNC(=O)[C@H](Cc2ccncc2)NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)C(=O)c3c[nH]c4c3cccc4
Name:N-(2,2-dimethylpropyl)-N~2~-[1H-indol-3-yl(oxo)acetyl]-L-asparaginyl-N-(2-methylbenzyl)-3-pyridin-4-yl-L-alaninamide
ZINC: ZINC000066157005
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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