BioLiP

PDB

BioLiP

PDB CCD ID:

AUB

Number of entries in BioLiP:

Chemical formula:

C24 H32 N2 O4

InChI:

InChI=1S/C24H32N2O4/c27-22(28)18-1-5-20(6-2-18)30-21-7-3-19(4-8-21)25-23(29)26-24-12-15-9-16(13-24)11-17(10-15)14-24/h1-2,5-6,15-17,19,21H,3-4,7-14H2,(H,27,28)(H2,25,26,29)/t15-,16+,17-,19-,21-,24-

InChIKey:

KNBWKJBQDAQARU-GNCKNZPZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(ccc1C(=O)O)OC2CCC(CC2)NC(=O)NC34CC5CC(C3)CC(C5)C4
CACTVS 3.385	OC(=O)c1ccc(O[CH]2CC[CH](CC2)NC(=O)NC34CC5CC(CC(C5)C3)C4)cc1
ACDLabs 12.01	O=C(O)c5ccc(OC4CCC(NC(=O)NC13CC2CC(C1)CC(C2)C3)CC4)cc5
CACTVS 3.385	OC(=O)c1ccc(O[C@@H]2CC[C@H](CC2)NC(=O)NC34CC5CC(CC(C5)C3)C4)cc1

Name:

4-[(trans-4-{[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-ylcarbamoyl]amino}cyclohexyl)oxy]benzoic 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).