BioLiP

PDB

BioLiP

PDB CCD ID:

XC3

Number of entries in BioLiP:

Chemical formula:

C11 H21 B N3 O6

InChI:

InChI=1S/C11H21BN3O6/c1-7(13)9(16)15-5-8(3-2-4-12(19,20)21)11(14,6-15)10(17)18/h2,4,7-8,19-21H,3,5-6,13-14H2,1H3,(H,17,18)/q+1/b4-2+/t7-,8-,11-/m0/s1

InChIKey:

JFMLTOXMMAUHPB-JXWNCEHVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	[B+](C=CCC1CN(CC1(C(=O)O)N)C(=O)C(C)N)(O)(O)O
CACTVS 3.385	C[CH](N)C(=O)N1C[CH](CC=C[B+](O)(O)O)[C](N)(C1)C(O)=O
OpenEye OEToolkits 2.0.6	[B+](/C=C/C[C@H]1CN(C[C@]1(C(=O)O)N)C(=O)[C@H](C)N)(O)(O)O
CACTVS 3.385	C[C@H](N)C(=O)N1C[C@H](C/C=C/[B+](O)(O)O)[C@@](N)(C1)C(O)=O

Name:

[(~{E})-3-[(3~{S},4~{R})-4-azanyl-1-[(2~{S})-2-azanylpropanoyl]-4-carboxy-pyrrolidin-3-yl]prop-1-enyl]-tris(oxidanyl)boranium

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).