BioLiP

PDB

BioLiP

PDB CCD ID:

QR4

Number of entries in BioLiP:

Chemical formula:

C11 H24 B N2 O5

InChI:

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

InChIKey:

ZNCURAYGFUECIT-YSSBGUOXSA-P

SMILES:

Software	SMILES
CACTVS 3.385	[NH3+][C@@]1([C@@H](CCC[B-](O)(O)O)C[C@H]2[NH2+]CC[C@@H]12)C(O)=O
OpenEye OEToolkits 2.0.7	[B-](CCCC1CC2C(C1(C(=O)O)[NH3+])CC[NH2+]2)(O)(O)O
OpenEye OEToolkits 2.0.7	[B-](CCC[C@H]1C[C@@H]2[C@H]([C@]1(C(=O)O)[NH3+])CC[NH2+]2)(O)(O)O
CACTVS 3.385	[NH3+][C]1([CH](CCC[B-](O)(O)O)C[CH]2[NH2+]CC[CH]12)C(O)=O
ACDLabs 12.01	O=C(C1(C2C(CC1CCC[B-](O)(O)O)[NH2+]CC2)[NH3+])O

Name:

{3-[(3aR,4R,5S,6aR)-4-azaniumyl-4-carboxyoctahydrocyclopenta[b]pyrrol-1-ium-5-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).