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BioLiP

PDB CCD ID: M1N
Number of entries in BioLiP: 14
Chemical formula: C23 H32 B N3 O5
InChI: InChI=1S/C23H32BN3O5/c1-16(2)14-21(24(30)31)26-22(28)20(25-23(29)27-10-12-32-13-11-27)15-18-8-5-7-17-6-3-4-9-19(17)18/h3-9,16,20-21,30-31H,10-15H2,1-2H3,(H,25,29)(H,26,28)/t20-,21+/m1/s1
InChIKey: MQMHIOPMTAJOHV-RTWAWAEBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(C)C[CH](NC(=O)[CH](Cc1cccc2ccccc12)NC(=O)N3CCOCC3)B(O)O
OpenEye OEToolkits 1.5.0B(C(CC(C)C)NC(=O)C(Cc1cccc2c1cccc2)NC(=O)N3CCOCC3)(O)O
OpenEye OEToolkits 1.5.0B([C@H](CC(C)C)NC(=O)[C@@H](Cc1cccc2c1cccc2)NC(=O)N3CCOCC3)(O)O
CACTVS 3.341CC(C)C[C@H](NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)N3CCOCC3)B(O)O
ACDLabs 10.04O=C(NC(C(=O)NC(B(O)O)CC(C)C)Cc2c1ccccc1ccc2)N3CCOCC3
Name:(1R)-3-METHYL-1-{[N-(MORPHOLIN-4-YLCARBONYL)-3-(1-NAPHTHYL)-D-ALANYL]AMINO}BUTYLBORONIC ACID;
N-(4-MORPHOLINE)CARBONYL-B-(1-NAPHTHYL)-L-ALANINE-L-LEUCINE BORONIC ACID
ChEMBL: CHEMBL1234151
DrugBank: DB04732
ZINC: ZINC000169748489
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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