BioLiP

PDB

BioLiP

PDB CCD ID:

A1A15

Number of entries in BioLiP:

Chemical formula:

C28 H21 Cl2 F2 N3 O4

InChI:

InChI=1S/C28H21Cl2F2N3O4/c29-17-9-5-15(6-10-17)22-13-21(34-35(22)27(39)28(31,32)14-23(36)37)25-24(16-7-11-18(30)12-8-16)19-3-1-2-4-20(19)33-26(25)38/h1-12,21-22,34H,13-14H2,(H,33,38)(H,36,37)/t21-,22+/m1/s1

InChIKey:

ACPUWFWQFZQIMD-YADHBBJMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)C(=C(C(=O)N2)C3CC(N(N3)C(=O)C(CC(=O)O)(F)F)c4ccc(cc4)Cl)c5ccc(cc5)Cl
CACTVS 3.385	OC(=O)CC(F)(F)C(=O)N1N[CH](C[CH]1c2ccc(Cl)cc2)C3=C(c4ccc(Cl)cc4)c5ccccc5NC3=O
CACTVS 3.385	OC(=O)CC(F)(F)C(=O)N1N[C@H](C[C@H]1c2ccc(Cl)cc2)C3=C(c4ccc(Cl)cc4)c5ccccc5NC3=O
ACDLabs 12.01	O=C(N1NC(CC1c1ccc(Cl)cc1)C1=C(c2ccc(Cl)cc2)c2ccccc2NC1=O)C(F)(F)CC(=O)O
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)C(=C(C(=O)N2)[C@H]3C[C@H](N(N3)C(=O)C(CC(=O)O)(F)F)c4ccc(cc4)Cl)c5ccc(cc5)Cl

Name:

4-{(3R,5S)-5-(4-chlorophenyl)-3-[4-(4-chlorophenyl)-2-oxo-1,2-dihydroquinolin-3-yl]pyrazolidin-1-yl}-3,3-difluoro-4-oxobutanoic acid

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).