BioLiP

PDB

BioLiP

PDB CCD ID:

YR1

Number of entries in BioLiP:

Chemical formula:

C24 H16 N2 O8

InChI:

InChI=1S/C24H16N2O8/c27-18-11-10-16(12-17(18)24(31)32)25-20(13-6-8-15(9-7-13)26(33)34)19(22(29)23(25)30)21(28)14-4-2-1-3-5-14/h1-12,20,27,29H,(H,31,32)/t20-/m0/s1

InChIKey:

SHWIONPIUOUFNT-FQEVSTJZSA-N

SMILES:

Software	SMILES
CACTVS 3.370	OC(=O)c1cc(ccc1O)N2[CH](c3ccc(cc3)[N+]([O-])=O)C(=C(O)C2=O)C(=O)c4ccccc4
ACDLabs 12.01	[O-][N+](=O)c1ccc(cc1)C3C(=C(O)C(=O)N3c2ccc(O)c(C(=O)O)c2)C(=O)c4ccccc4
OpenEye OEToolkits 1.7.0	c1ccc(cc1)C(=O)C2=C(C(=O)N([C@H]2c3ccc(cc3)[N+](=O)[O-])c4ccc(c(c4)C(=O)O)O)O
OpenEye OEToolkits 1.7.0	c1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)[O-])c4ccc(c(c4)C(=O)O)O)O
CACTVS 3.370	OC(=O)c1cc(ccc1O)N2[C@@H](c3ccc(cc3)[N+]([O-])=O)C(=C(O)C2=O)C(=O)c4ccccc4

Name:

2-hydroxy-5-[(5S)-3-hydroxy-5-(4-nitrophenyl)-2-oxo-4-(phenylcarbonyl)-2,5-dihydro-1H-pyrrol-1-yl]benzoic acid

ChEMBL:

CHEMBL1236913

ZINC:

ZINC000008763911

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).