BioLiP

PDB

BioLiP

PDB CCD ID:

SIU

Number of entries in BioLiP:

Chemical formula:

C23 H27 N O3

InChI:

InChI=1S/C23H27NO3/c1-15-7-10-19(11-8-15)22(16(2)23(26)27)24-21(25)14-17-9-12-18-5-3-4-6-20(18)13-17/h7-13,16,22H,3-6,14H2,1-2H3,(H,24,25)(H,26,27)/t16-,22+/m1/s1

InChIKey:

HBAMGJXBHJDNHV-ZHRRBRCNSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)[C@H]([C@@H](C)C(=O)O)NC(=O)Cc2ccc3c(c2)CCCC3
CACTVS 3.385	C[C@H]([C@H](NC(=O)Cc1ccc2CCCCc2c1)c3ccc(C)cc3)C(O)=O
CACTVS 3.385	C[CH]([CH](NC(=O)Cc1ccc2CCCCc2c1)c3ccc(C)cc3)C(O)=O
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)C(C(C)C(=O)O)NC(=O)Cc2ccc3c(c2)CCCC3

Name:

(2R,3S)-2-methyl-3-(4-methylphenyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanoylamino]propanoic acid

ChEMBL:

CHEMBL5284304

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).