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BioLiP

PDB CCD ID: INA
Number of entries in BioLiP: 1
Chemical formula: C29 H40 N6 O7
InChI: InChI=1S/C29H40N6O7/c1-19(2)15-23(30-28(39)41-17-21-11-7-5-8-12-21)25(36)32-34-27(38)35-33-26(37)24(16-20(3)4)31-29(40)42-18-22-13-9-6-10-14-22/h5-14,19-20,23-24H,15-18H2,1-4H3,(H,30,39)(H,31,40)(H,32,36)(H,33,37)(H2,34,35,38)/t23-,24-/m0/s1
InChIKey: HGDUWJVGIGLVOH-ZEQRLZLVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)NNC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2
ACDLabs 10.04O=C(OCc1ccccc1)NC(C(=O)NNC(=O)NNC(=O)C(NC(=O)OCc2ccccc2)CC(C)C)CC(C)C
OpenEye OEToolkits 1.5.0CC(C)CC(C(=O)NNC(=O)NNC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)NC(=O)OCc2ccccc2
OpenEye OEToolkits 1.5.0CC(C)C[C@@H](C(=O)NNC(=O)NNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)NC(=O)OCc2ccccc2
CACTVS 3.341CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)NNC(=O)NNC(=O)[CH](CC(C)C)NC(=O)OCc2ccccc2
Name:1,5-BIS(N-BENZYLOXYCARBONYL-L-LEUCINYL)CARBOHYDRAZIDE
ChEMBL: CHEMBL115357
DrugBank: DB03891
ZINC: ZINC000014880956
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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