BioLiP

PDB

BioLiP

PDB CCD ID:

A1C3G

Number of entries in BioLiP:

Chemical formula:

C39 H50 F3 N7 O13

InChI:

InChI=1S/C39H50F3N7O13/c40-39(41,42)62-24-9-7-22(8-10-24)58-23-11-15-48(16-12-23)21-5-3-20(4-6-21)19-46-26(50)2-1-14-45-28(35(44)56)33(61-37-32(55)29(52)25(18-43)59-37)34-30(53)31(54)36(60-34)49-17-13-27(51)47-38(49)57/h3-10,13,17,23,25,28-34,36-37,45,52-55H,1-2,11-12,14-16,18-19,43H2,(H2,44,56)(H,46,50)(H,47,51,57)/t25-,28+,29-,30+,31-,32-,33+,34+,36-,37+/m1/s1

InChIKey:

XXRKRPJUCVNNCH-AMFJOBICSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cc(ccc1CNC(=O)CCCNC(C(C2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)OC4C(C(C(O4)CN)O)O)C(=O)N)N5CCC(CC5)Oc6ccc(cc6)OC(F)(F)F
OpenEye OEToolkits 3.1.0.0	c1cc(ccc1CNC(=O)CCCN[C@@H]([C@@H]([C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O[C@H]4[C@@H]([C@@H]([C@H](O4)CN)O)O)C(=O)N)N5CCC(CC5)Oc6ccc(cc6)OC(F)(F)F
CACTVS 3.385	NC[CH]1O[CH](O[CH]([CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)[CH](NCCCC(=O)NCc4ccc(cc4)N5CCC(CC5)Oc6ccc(OC(F)(F)F)cc6)C(N)=O)[CH](O)[CH]1O
CACTVS 3.385	NC[C@H]1O[C@@H](O[C@H]([C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](NCCCC(=O)NCc4ccc(cc4)N5CCC(CC5)Oc6ccc(OC(F)(F)F)cc6)C(N)=O)[C@H](O)[C@@H]1O
ACDLabs 14.52	FC(F)(F)Oc1ccc(cc1)OC1CCN(CC1)c1ccc(cc1)CNC(=O)CCCNC(C(OC1OC(CN)C(O)C1O)C1OC(N2C=CC(=O)NC2=O)C(O)C1O)C(N)=O

Name:

4-({(2S,3S)-1-amino-3-{[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy}-3-[(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]-1-oxopropan-2-yl}amino)-N-[(4-{4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl}phenyl)methyl]butanamide (non-preferred name)

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).