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BioLiP

PDB CCD ID: DI2
Number of entries in BioLiP: 1
Chemical formula: C21 H33 B N4 O5
InChI: InChI=1S/C21H33BN4O5/c1-15(27)24-17(14-16-8-3-2-4-9-16)21(29)26-13-7-10-18(26)20(28)25-19(22(30)31)11-5-6-12-23/h2-4,8-9,17-19,30-31H,5-7,10-14,23H2,1H3,(H,24,27)(H,25,28)/t17-,18+,19+/m1/s1
InChIKey: UCQIHCRMWNRFNP-QYZOEREBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(=O)N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)N[CH](CCCCN)B(O)O
OpenEye OEToolkits 1.5.0B([C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc2ccccc2)NC(=O)C)(O)O
ACDLabs 10.04O=C(NC(B(O)O)CCCCN)C2N(C(=O)C(NC(=O)C)Cc1ccccc1)CCC2
CACTVS 3.341CC(=O)N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)B(O)O
OpenEye OEToolkits 1.5.0B(C(CCCCN)NC(=O)C1CCCN1C(=O)C(Cc2ccccc2)NC(=O)C)(O)O
Name:AC-(D)PHE-PRO-BOROLYS-OH
ChEMBL: CHEMBL100109
DrugBank: DB07658
ZINC: ZINC000169748501
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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