BioLiP

PDB

BioLiP

PDB CCD ID:

X2O

Number of entries in BioLiP:

Chemical formula:

C20 H25 N O2 S

InChI:

InChI=1S/C20H25NO2S/c1-3-15(2)20(16-10-6-4-7-11-16,17-12-8-5-9-13-17)24-14-18(21)19(22)23/h4-13,15,18H,3,14,21H2,1-2H3,(H,22,23)/t15-,18+/m1/s1

InChIKey:

AEXWHNCQYTYTMP-QAPCUYQASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.6.1	CC[C@@H](C)C(c1ccccc1)(c2ccccc2)SC[C@@H](C(=O)O)N
CACTVS 3.352	CC[CH](C)C(SC[CH](N)C(O)=O)(c1ccccc1)c2ccccc2
OpenEye OEToolkits 1.6.1	CCC(C)C(c1ccccc1)(c2ccccc2)SCC(C(=O)O)N
CACTVS 3.352	CC[C@@H](C)C(SC[C@H](N)C(O)=O)(c1ccccc1)c2ccccc2
ACDLabs 10.04	O=C(O)C(N)CSC(c1ccccc1)(c2ccccc2)C(C)CC

Name:

(2R)-2-AMINO-3-[(2R)-2-METHYL-1,1-DIPHENYL-BUTYL]SULFANYL-PROPANOIC ACID;
S-[(2R)-2-METHYL-1,1-DIPHENYLBUTYL]-L-CYSTEINE

ZINC:

ZINC000064744240

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).