BioLiP

PDB

BioLiP

PDB CCD ID:

VXT

Number of entries in BioLiP:

Chemical formula:

C61 H108 N16 O16

InChI:

InChI=1S/C61H108N16O16/c78-33-49-57(86)53(82)29-70(49)17-9-1-5-13-21-74-26-45(63-67-74)37-90-41-61(42-91-38-46-27-75(68-64-46)22-14-6-2-10-18-71-30-54(83)58(87)50(71)34-79,43-92-39-47-28-76(69-65-47)23-15-7-3-11-19-72-31-55(84)59(88)51(72)35-80)44-93-40-48-25-62-66-77(48)24-16-8-4-12-20-73-32-56(85)60(89)52(73)36-81/h25-28,49-60,78-89H,1-24,29-44H2/t49?,50?,51?,52-,53?,54?,55?,56-,57?,58?,59?,60+,61?/m0/s1

InChIKey:

BABIPLNVVXCNQC-AMTCWONISA-N

SMILES:

Software	SMILES
CACTVS 3.385	OCC1C(O)C(O)CN1CCCCCCn2cc(COCC(COCc3cn(CCCCCCN4CC(O)C(O)C4CO)nn3)(COCc5cn(CCCCCCN6CC(O)C(O)C6CO)nn5)COCc7cnnn7CCCCCCN8C[C@H](O)[C@H](O)[C@@H]8CO)nn2
OpenEye OEToolkits 2.0.7	c1c(n(nn1)CCCCCCN2CC(C(C2CO)O)O)COCC(COCc3cn(nn3)CCCCCCN4CC(C(C4CO)O)O)(COCc5cn(nn5)CCCCCCN6CC(C(C6CO)O)O)COCc7cn(nn7)CCCCCCN8CC(C(C8CO)O)O
CACTVS 3.385	OCC1C(O)C(O)CN1CCCCCCn2cc(COCC(COCc3cn(CCCCCCN4CC(O)C(O)C4CO)nn3)(COCc5cn(CCCCCCN6CC(O)C(O)C6CO)nn5)COCc7cnnn7CCCCCCN8C[CH](O)[CH](O)[CH]8CO)nn2
OpenEye OEToolkits 2.0.7	c1c(n(nn1)CCCCCCN2C[C@@H]([C@@H]([C@@H]2CO)O)O)COCC(COCc3cn(nn3)CCCCCCN4CC(C(C4CO)O)O)(COCc5cn(nn5)CCCCCCN6CC(C(C6CO)O)O)COCc7cn(nn7)CCCCCCN8CC(C(C8CO)O)O

Name:

2-(hydroxymethyl)-1-[6-[4-[[3-[[3-[6-[(2~{S},3~{R},4~{S})-2-(hydroxymethyl)-3,4-bis(oxidanyl)pyrrolidin-1-yl]hexyl]-1,2,3-triazol-4-yl]methoxy]-2,2-bis[[1-[6-[2-(hydroxymethyl)-3,4-bis(oxidanyl)pyrrolidin-1-yl]hexyl]-1,2,3-triazol-4-yl]methoxymethyl]propoxy]methyl]-1,2,3-triazol-1-yl]hexyl]pyrrolidine-3,4-diol

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).