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BioLiP

PDB CCD ID: BLN
Number of entries in BioLiP: 1
Chemical formula: C21 H30 N4 O4
InChI: InChI=1S/C21H30N4O4/c1-16(2)12-19(24-21(27)25-8-10-28-11-9-25)20(26)23-18(13-22)15-29-14-17-6-4-3-5-7-17/h3-7,16,18-19H,8-12,14-15H2,1-2H3,(H,23,26)(H,24,27)/t18-,19+/m1/s1
InChIKey: LXEDKIMJQBOMSU-MOPGFXCFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](COCc2ccccc2)C#N
ACDLabs 10.04O=C(NC(C(=O)NC(C#N)COCc1ccccc1)CC(C)C)N2CCOCC2
CACTVS 3.341CC(C)C[CH](NC(=O)N1CCOCC1)C(=O)N[CH](COCc2ccccc2)C#N
OpenEye OEToolkits 1.5.0CC(C)C[C@@H](C(=O)N[C@@H](COCc1ccccc1)C#N)NC(=O)N2CCOCC2
OpenEye OEToolkits 1.5.0CC(C)CC(C(=O)NC(COCc1ccccc1)C#N)NC(=O)N2CCOCC2
Name:MORPHOLINE-4-CARBOXYLIC ACID [1S-(2-BENZYLOXY-1R-CYANO-ETHYLCARBAMOYL)-3-METHYL-BUTYL]AMIDE
ChEMBL: CHEMBL153813
DrugBank: DB03767
ZINC: ZINC000006616189
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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