BioLiP

PDB

BioLiP

PDB CCD ID:

HFH

Number of entries in BioLiP:

Chemical formula:

C27 H36 F N5 O4 S

InChI:

InChI=1S/C27H36FN5O4S/c1-16(2)12-20(26(36)33-13-19(28)24-23(33)22(34)14-37-24)29-25(35)18-6-4-17(5-7-18)21-15-38-27(30-21)32-10-8-31(3)9-11-32/h4-7,15-16,19-20,22-24,34H,8-14H2,1-3H3,(H,29,35)/t19-,20-,22-,23+,24+/m0/s1

InChIKey:

BJRXVCXTMWVZKF-KVFBUXGHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)C[C@@H](C(=O)N1C[C@@H]([C@@H]2[C@H]1[C@H](CO2)O)F)NC(=O)c3ccc(cc3)c4csc(n4)N5CCN(CC5)C
CACTVS 3.385	CC(C)C[CH](NC(=O)c1ccc(cc1)c2csc(n2)N3CCN(C)CC3)C(=O)N4C[CH](F)[CH]5OC[CH](O)[CH]45
CACTVS 3.385	CC(C)C[C@H](NC(=O)c1ccc(cc1)c2csc(n2)N3CCN(C)CC3)C(=O)N4C[C@H](F)[C@H]5OC[C@H](O)[C@@H]45
OpenEye OEToolkits 2.0.7	CC(C)CC(C(=O)N1CC(C2C1C(CO2)O)F)NC(=O)c3ccc(cc3)c4csc(n4)N5CCN(CC5)C

Name:

~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{S},6~{a}~{S})-6-fluoranyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide

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).