BioLiP

PDB

BioLiP

PDB CCD ID:

AOD

Number of entries in BioLiP:

Chemical formula:

C14 H16 Br N O4

InChI:

InChI=1S/C14H16BrNO4/c15-9-4-5-12(11(7-9)14(19)20)16-10-3-1-2-8(6-10)13(17)18/h4-5,7-8,10,16H,1-3,6H2,(H,17,18)(H,19,20)/t8-,10+/m1/s1

InChIKey:

RFGYIFBSBOAUHB-SCZZXKLOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	c1cc(c(cc1Br)C(=O)O)N[C@H]2CCC[C@H](C2)C(=O)O
CACTVS 3.352	OC(=O)[CH]1CCC[CH](C1)Nc2ccc(Br)cc2C(O)=O
CACTVS 3.352	OC(=O)[C@@H]1CCC[C@@H](C1)Nc2ccc(Br)cc2C(O)=O
ACDLabs 11.02	O=C(O)c2c(NC1CC(C(=O)O)CCC1)ccc(Br)c2
OpenEye OEToolkits 1.7.0	c1cc(c(cc1Br)C(=O)O)NC2CCCC(C2)C(=O)O

Name:

5-bromo-2-{[(1S,3R)-3-carboxycyclohexyl]amino}benzoic acid

ZINC:

ZINC000058626893

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).