BioLiP

PDB

BioLiP

PDB CCD ID:

QHF

Number of entries in BioLiP:

Chemical formula:

C23 H34 F N5 O5 S

InChI:

InChI=1S/C23H34FN5O5S/c1-16(22-25-12-20(24)13-26-22)11-23(4,29(31)15-30)14-35(32,33)28-9-7-19(8-10-28)5-6-21-17(2)27-34-18(21)3/h12-13,15-16,19,31H,5-11,14H2,1-4H3/t16-,23-/m0/s1

InChIKey:

UAGAABCJKYADIR-HJPURHCSSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Fc1cnc(nc1)C(C)CC(N(O)C=O)(C)CS(=O)(=O)N3CCC(CCc2c(onc2C)C)CC3
CACTVS 3.370	C[C@@H](C[C@@](C)(C[S](=O)(=O)N1CC[C@@H](CC1)CCc2c(C)onc2C)N(O)C=O)c3ncc(F)cn3
OpenEye OEToolkits 1.7.0	Cc1c(c(on1)C)CCC2CCN(CC2)S(=O)(=O)CC(C)(CC(C)c3ncc(cn3)F)N(C=O)O
OpenEye OEToolkits 1.7.0	Cc1c(c(on1)C)CCC2CCN(CC2)S(=O)(=O)C[C@](C)(C[C@H](C)c3ncc(cn3)F)N(C=O)O
CACTVS 3.370	C[CH](C[C](C)(C[S](=O)(=O)N1CC[CH](CC1)CCc2c(C)onc2C)N(O)C=O)c3ncc(F)cn3

Name:

N-[(2S,4S)-1-({4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]piperidin-1-yl}sulfonyl)-4-(5-fluoropyrimidin-2-yl)-2-methylpentan-2-yl]-N-hydroxyformamide

ChEMBL:

CHEMBL1615187

ZINC:

ZINC000064744200

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).