BioLiP

PDB

BioLiP

PDB CCD ID:

K9B

Number of entries in BioLiP:

Chemical formula:

C19 H29 B N3 O6

InChI:

InChI=1S/C19H29BN3O6/c21-8-9-22-14-6-4-12(5-7-14)10-17(24)23-16-11-13-2-1-3-15(19(25)26)18(13)29-20(16,27)28/h1-3,12,14,16,22,27-28H,4-11,21H2,(H,23,24)(H,25,26)/q-1/t12-,14-,16-/m0/s1

InChIKey:

BZPCNLIYJBPHQK-NOLJZWGESA-N

SMILES:

Software	SMILES
CACTVS 3.385	NCCN[C@H]1CC[C@@H](CC1)CC(=O)N[C@H]2Cc3cccc(C(O)=O)c3O[B-]2(O)O
OpenEye OEToolkits 2.0.7	[B-]1([C@H](Cc2cccc(c2O1)C(=O)O)NC(=O)CC3CCC(CC3)NCCN)(O)O
CACTVS 3.385	NCCN[CH]1CC[CH](CC1)CC(=O)N[CH]2Cc3cccc(C(O)=O)c3O[B-]2(O)O
OpenEye OEToolkits 2.0.7	[B-]1(C(Cc2cccc(c2O1)C(=O)O)NC(=O)CC3CCC(CC3)NCCN)(O)O

Name:

(4~{R})-4-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid

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).