BioLiP

PDB

BioLiP

PDB CCD ID:

HDQ

Number of entries in BioLiP:

Chemical formula:

C14 H29 B N3 O5

InChI:

InChI=1S/C14H29BN3O5/c16-14(13(19)20)10-18(9-12-5-1-2-7-17-12)8-11(14)4-3-6-15(21,22)23/h11-12,17,21-23H,1-10,16H2,(H,19,20)/q-1/t11-,12-,14-/m0/s1

InChIKey:

UAQSNVVPOJZDTG-OBJOEFQTSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	[B-](CCCC1CN(CC1(C(=O)O)N)CC2CCCCN2)(O)(O)O
OpenEye OEToolkits 2.0.6	[B-](CCC[C@H]1CN(C[C@]1(C(=O)O)N)C[C@@H]2CCCCN2)(O)(O)O
CACTVS 3.385	N[C@]1(CN(C[C@@H]2CCCCN2)C[C@@H]1CCC[B-](O)(O)O)C(O)=O
CACTVS 3.385	N[C]1(CN(C[CH]2CCCCN2)C[CH]1CCC[B-](O)(O)O)C(O)=O

Name:

3-[(3~{S},4~{R})-4-azanyl-4-carboxy-1-[[(2~{S})-piperidin-2-yl]methyl]pyrrolidin-3-yl]propyl-tris(oxidanyl)boranuide

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).