SEQ2FUN

BioLiP

PDB CCD ID: C6S
Number of entries in BioLiP: 5
Chemical formula: C16 H20 B N O5
InChI: InChI=1S/C16H20BNO5/c19-15(10-5-2-1-3-6-10)18-13-9-11-7-4-8-12(16(20)21)14(11)23-17(13)22/h4,7-8,10,13,22H,1-3,5-6,9H2,(H,18,19)(H,20,21)/t13-/m0/s1
InChIKey: ZRHUJXRVIMMHFG-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6B1([C@H](Cc2cccc(c2O1)C(=O)O)NC(=O)C3CCCCC3)O
CACTVS 3.385OB1Oc2c(C[CH]1NC(=O)C3CCCCC3)cccc2C(O)=O
CACTVS 3.385OB1Oc2c(C[C@@H]1NC(=O)C3CCCCC3)cccc2C(O)=O
OpenEye OEToolkits 1.7.6B1(C(Cc2cccc(c2O1)C(=O)O)NC(=O)C3CCCCC3)O
Name:(3R)-3-(cyclohexylcarbonylamino)-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
ChEMBL: CHEMBL5283816
ZINC: ZINC000584905536
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).