BioLiP

PDB

BioLiP

PDB CCD ID:

A1ALJ

Number of entries in BioLiP:

Chemical formula:

C27 H41 B F2 N2 O4

InChI:

InChI=1S/C27H41BF2N2O4/c1-19-15-21(3)31-26(19)24(27-20(2)16-22(4)32(27)28(31,29)30)13-11-9-7-5-6-8-10-12-14-25(35)36-18-23(34)17-33/h15-16,23,33-34H,5-14,17-18H2,1-4H3/t23-/m0/s1

InChIKey:

MYLJZUQNPWUJDF-QHCPKHFHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cc(C)c2n1[B-](F)(F)[N+]3=C(C)C=C(C)C3=C2CCCCCCCCCCC(=O)OC[CH](O)CO
OpenEye OEToolkits 2.0.7	B1(n2c(cc(c2C(=C3[N]1=C(C=C3C)C)CCCCCCCCCCC(=O)OCC(CO)O)C)C)(F)F
OpenEye OEToolkits 2.0.7	B1(n2c(cc(c2C(=C3[N]1=C(C=C3C)C)CCCCCCCCCCC(=O)OC[C@H](CO)O)C)C)(F)F
CACTVS 3.385	Cc1cc(C)c2n1[B-](F)(F)[N+]3=C(C)C=C(C)C3=C2CCCCCCCCCCC(=O)OC[C@@H](O)CO

Name:

1-[11-(dipyrrometheneboron difluoride)undecanoyl]-rac-glycerol;
[(2~{S})-2,3-bis(oxidanyl)propyl] 11-[2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-1$l^{4},3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-8-yl]undecanoate

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).