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BioLiP Library

PDB CCD ID: XKR
Number of entries in BioLiP: 2
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:
SoftwareSMILES
CACTVS 3.385NC[CH](NC(=O)c1[nH]c(cc1)c2cc(F)c(Cl)c(F)c2)c3sc(CO)c(CO)n3
CACTVS 3.385NC[C@H](NC(=O)c1[nH]c(cc1)c2cc(F)c(Cl)c(F)c2)c3sc(CO)c(CO)n3
ACDLabs 12.01O=C(NC(CN)c1nc(CO)c(CO)s1)c1ccc([NH]1)c1cc(F)c(Cl)c(F)c1
OpenEye OEToolkits 2.0.7c1cc([nH]c1c2cc(c(c(c2)F)Cl)F)C(=O)N[C@@H](CN)c3nc(c(s3)CO)CO
OpenEye OEToolkits 2.0.7c1cc([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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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