BioLiP

PDB

BioLiP

PDB CCD ID:

QR1

Number of entries in BioLiP:

Chemical formula:

C11 H24 B N2 O5

InChI:

InChI=1S/C11H22BN2O5/c13-11(10(15)16)4-7-5-14-6-8(7)9(11)2-1-3-12(17,18)19/h7-9,14,17-19H,1-6,13H2,(H,15,16)/q-1/p+2/t7-,8+,9-,11-/m0/s1

InChIKey:

WOVPMRKEMBIWOY-DKIAZLNASA-P

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)C2(CC1C[NH2+]CC1C2CCC[B-](O)(O)O)[NH3+]
OpenEye OEToolkits 2.0.7	[B-](CCCC1C2C[NH2+]CC2CC1(C(=O)O)[NH3+])(O)(O)O
OpenEye OEToolkits 2.0.7	[B-](CCC[C@H]1[C@@H]2C[NH2+]C[C@@H]2C[C@]1(C(=O)O)[NH3+])(O)(O)O
CACTVS 3.385	[NH3+][C]1(C[CH]2C[NH2+]C[CH]2[CH]1CCC[B-](O)(O)O)C(O)=O
CACTVS 3.385	[NH3+][C@]1(C[C@H]2C[NH2+]C[C@H]2[C@@H]1CCC[B-](O)(O)O)C(O)=O

Name:

{3-[(3aR,4S,5S,6aR)-5-azaniumyl-5-carboxyoctahydrocyclopenta[c]pyrrol-2-ium-4-yl]propyl}(trihydroxy)borate(1-)

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).