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BioLiP

PDB CCD ID: 2ET
Number of entries in BioLiP: 1
Chemical formula: C17 H21 N O5
InChI: InChI=1S/C17H21NO5/c1-9(2)6-13(17(21)22)18-8-12-14(19)5-4-11-10(3)7-15(20)23-16(11)12/h4-5,7,9,13,18-19H,6,8H2,1-3H3,(H,21,22)/t13-/m0/s1
InChIKey: YPJLUCAXHFPZJD-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)C[C@H](NCc1c(O)ccc2C(=CC(=O)Oc12)C)C(O)=O
OpenEye OEToolkits 1.7.6CC1=CC(=O)Oc2c1ccc(c2CNC(CC(C)C)C(=O)O)O
CACTVS 3.385CC(C)C[CH](NCc1c(O)ccc2C(=CC(=O)Oc12)C)C(O)=O
OpenEye OEToolkits 1.7.6CC1=CC(=O)Oc2c1ccc(c2CN[C@@H](CC(C)C)C(=O)O)O
ACDLabs 12.01O=C(O)C(NCc2c(O)ccc1c2OC(=O)C=C1C)CC(C)C
Name:N-[(7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)methyl]-L-leucine
ChEMBL: CHEMBL3098769
ZINC: ZINC000000044086
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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