BioLiP

PDB

BioLiP

PDB CCD ID:

ADD

Number of entries in BioLiP:

Chemical formula:

C20 H33 N O3

InChI:

InChI=1S/C20H33NO3/c1-14(10-11-18(21)16(3)20(22)23)12-15(2)19(24-4)13-17-8-6-5-7-9-17/h5-9,14-16,18-19H,10-13,21H2,1-4H3,(H,22,23)/t14-,15+,16+,18+,19+/m1/s1

InChIKey:

SWTFXINHZPXNOX-DZBHQSCQSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(CCC(C(C)C(=O)O)N)CC(C)C(Cc1ccccc1)OC
OpenEye OEToolkits 1.5.0	CC(CC[C@@H]([C@H](C)C(=O)O)N)C[C@H](C)[C@H](Cc1ccccc1)OC
CACTVS 3.341	CO[C@@H](Cc1ccccc1)[C@@H](C)C[C@H](C)CC[C@H](N)[C@H](C)C(O)=O
ACDLabs 10.04	O=C(O)C(C)C(N)CCC(C)CC(C(OC)Cc1ccccc1)C
CACTVS 3.341	CO[CH](Cc1ccccc1)[CH](C)C[CH](C)CC[CH](N)[CH](C)C(O)=O

Name:

2,6,8-TRIMETHYL-3-AMINO-9-BENZYL-9-METHOXYNONANOIC ACID

DrugBank:

DB02506

ZINC:

ZINC000033821183

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).