BioLiP

PDB

BioLiP

PDB CCD ID:

XKR

Number of entries in BioLiP:

Chemical formula:

C18 H17 Cl F2 N4 O3 S

InChI:

InChI=1S/C18H17ClF2N4O3S/c19-16-9(20)3-8(4-10(16)21)11-1-2-12(23-11)17(28)24-13(5-22)18-25-14(6-26)15(7-27)29-18/h1-4,13,23,26-27H,5-7,22H2,(H,24,28)/t13-/m0/s1

InChIKey:

WFPSRMKUJDKZKQ-ZDUSSCGKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC[CH](NC(=O)c1[nH]c(cc1)c2cc(F)c(Cl)c(F)c2)c3sc(CO)c(CO)n3
CACTVS 3.385	NC[C@H](NC(=O)c1[nH]c(cc1)c2cc(F)c(Cl)c(F)c2)c3sc(CO)c(CO)n3
ACDLabs 12.01	O=C(NC(CN)c1nc(CO)c(CO)s1)c1ccc([NH]1)c1cc(F)c(Cl)c(F)c1
OpenEye OEToolkits 2.0.7	c1cc([nH]c1c2cc(c(c(c2)F)Cl)F)C(=O)N[C@@H](CN)c3nc(c(s3)CO)CO
OpenEye OEToolkits 2.0.7	c1cc([nH]c1c2cc(c(c(c2)F)Cl)F)C(=O)NC(CN)c3nc(c(s3)CO)CO

Name:

N-{(1S)-2-amino-1-[4,5-bis(hydroxymethyl)-1,3-thiazol-2-yl]ethyl}-5-(4-chloro-3,5-difluorophenyl)-1H-pyrrole-2-carboxamide;
NBD-14208

ChEMBL:

CHEMBL4788936

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).