BioLiP

PDB

BioLiP

PDB CCD ID:

TOJ

Number of entries in BioLiP:

Chemical formula:

C17 H18 N4 O3 S

InChI:

InChI=1S/C17H18N4O3S/c18-16-15(14(22)11-3-1-2-4-13(11)21(23)24)25-17(20-16)19-12-8-9-5-6-10(12)7-9/h1-4,9-10,12H,5-8,18H2,(H,19,20)/t9-,10+,12+/m0/s1

InChIKey:

JRNXAQINDCOHGS-HOSYDEDBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1nc(N[C@@H]2C[C@H]3CC[C@@H]2C3)sc1C(=O)c4ccccc4[N+]([O-])=O
ACDLabs 12.01	c1cc(c(cc1)[N+](=O)[O-])C(=O)c2c(nc(s2)NC4C3CC(CC3)C4)N
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)C(=O)c2c(nc(s2)N[C@@H]3C[C@H]4CC[C@@H]3C4)N)[N+](=O)[O-]
CACTVS 3.385	Nc1nc(N[CH]2C[CH]3CC[CH]2C3)sc1C(=O)c4ccccc4[N+]([O-])=O
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)C(=O)c2c(nc(s2)NC3CC4CCC3C4)N)[N+](=O)[O-]

Name:

(4-amino-2-{[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]amino}-1,3-thiazol-5-yl)(2-nitrophenyl)methanone

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).