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BioLiP

PDB CCD ID: UOY
Number of entries in BioLiP: 1
Chemical formula: C19 H22 N2 O4
InChI: InChI=1S/C19H22N2O4/c1-19(2,3)11-15(18(23)24)21-17(22)13-9-10-16(20-12-13)25-14-7-5-4-6-8-14/h4-10,12,15H,11H2,1-3H3,(H,21,22)(H,23,24)/t15-/m0/s1
InChIKey: DASSWHWKVPKLEB-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)CC(C(=O)O)NC(=O)c1ccc(nc1)Oc2ccccc2
OpenEye OEToolkits 2.0.7CC(C)(C)C[C@@H](C(=O)O)NC(=O)c1ccc(nc1)Oc2ccccc2
ACDLabs 12.01C(=O)(c1cnc(cc1)Oc2ccccc2)NC(C(=O)O)CC(C)(C)C
CACTVS 3.385CC(C)(C)C[CH](NC(=O)c1ccc(Oc2ccccc2)nc1)C(O)=O
CACTVS 3.385CC(C)(C)C[C@H](NC(=O)c1ccc(Oc2ccccc2)nc1)C(O)=O
Name:4-methyl-N-(6-phenoxypyridine-3-carbonyl)-L-leucine
ChEMBL: CHEMBL4751985
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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