BioLiP

PDB

BioLiP

PDB CCD ID:

PPB

Number of entries in BioLiP:

Chemical formula:

C23 H27 B N4 O4

InChI:

InChI=1S/C23H27BN4O4/c25-15-18-9-4-8-17(12-18)14-21(24(31)32)27-22(29)20-10-5-11-28(20)23(30)19(26)13-16-6-2-1-3-7-16/h1-4,6-9,12,19-21,31-32H,5,10-11,13-14,26H2,(H,27,29)/t19-,20+,21+/m1/s1

InChIKey:

UFOIPTZMXQILSG-HKBOAZHASA-N

SMILES:

Software	SMILES
CACTVS 3.341	N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc3cccc(c3)C#N)B(O)O
OpenEye OEToolkits 1.5.0	B(C(Cc1cccc(c1)C#N)NC(=O)C2CCCN2C(=O)C(Cc3ccccc3)N)(O)O
CACTVS 3.341	N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)N[CH](Cc3cccc(c3)C#N)B(O)O
ACDLabs 10.04	O=C(NC(B(O)O)Cc1cccc(C#N)c1)C3N(C(=O)C(N)Cc2ccccc2)CCC3
OpenEye OEToolkits 1.5.0	B([C@H](Cc1cccc(c1)C#N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc3ccccc3)N)(O)O

Name:

1-{[1-(2-AMINO-3-PHENYL-PROPIONYL)-PYRROLIDINE-2-CARBONYL]-AMINO}-2-(3-CYANO-PHENYL)-ETHANEBORONIC ACID;
(D)PHE-PRO-BOROPHE(M-CN)

DrugBank:

DB08420

ZINC:

ZINC000169748507

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).