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BioLiP

PDB CCD ID: DI4
Number of entries in BioLiP: 1
Chemical formula: C22 H35 B N4 O5
InChI: InChI=1S/C22H35BN4O5/c1-16(28)25-18(15-17-9-4-2-5-10-17)22(30)27-14-8-11-19(27)21(29)26-20(23(31)32)12-6-3-7-13-24/h2,4-5,9-10,18-20,31-32H,3,6-8,11-15,24H2,1H3,(H,25,28)(H,26,29)/t18-,19+,20+/m1/s1
InChIKey: AILSWIBFGYYZTK-AABGKKOBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0B(C(CCCCCN)NC(=O)C1CCCN1C(=O)C(Cc2ccccc2)NC(=O)C)(O)O
CACTVS 3.341CC(=O)N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCCN)B(O)O
ACDLabs 10.04O=C(NC(B(O)O)CCCCCN)C2N(C(=O)C(NC(=O)C)Cc1ccccc1)CCC2
OpenEye OEToolkits 1.5.0B([C@H](CCCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc2ccccc2)NC(=O)C)(O)O
CACTVS 3.341CC(=O)N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)N[CH](CCCCCN)B(O)O
Name:AC-(D)PHE-PRO-BOROHOMOLYS-OH
DrugBank: DB07659
ZINC: ZINC000169748502
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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