BioLiP

PDB

BioLiP

PDB CCD ID:

Q93

Number of entries in BioLiP:

Chemical formula:

C19 H23 F N2 O3

InChI:

InChI=1S/C19H23FN2O3/c20-14-3-5-15(6-4-14)21-7-9-22(10-8-21)18(23)16-12-1-2-13(11-12)17(16)19(24)25/h3-6,12-13,16-17H,1-2,7-11H2,(H,24,25)/t12-,13+,16-,17+/m0/s1

InChIKey:

IGLAQRKZPMAAST-UWWPHRKUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1N2CCN(CC2)C(=O)C3C4CCC(C4)C3C(=O)O)F
ACDLabs 12.01	O=C(C1C(C(=O)O)C2CCC1C2)N1CCN(CC1)c1ccc(F)cc1
CACTVS 3.385	OC(=O)[CH]1[CH]2CC[CH](C2)[CH]1C(=O)N3CCN(CC3)c4ccc(F)cc4
CACTVS 3.385	OC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)N3CCN(CC3)c4ccc(F)cc4
OpenEye OEToolkits 2.0.7	c1cc(ccc1N2CCN(CC2)C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@H]3C(=O)O)F

Name:

(1R,2R,3S,4S)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid

ZINC:

ZINC000013320877

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).