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BioLiP

PDB CCD ID: X2O
Number of entries in BioLiP: 3
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:
SoftwareSMILES
OpenEye OEToolkits 1.6.1CC[C@@H](C)C(c1ccccc1)(c2ccccc2)SC[C@@H](C(=O)O)N
CACTVS 3.352CC[CH](C)C(SC[CH](N)C(O)=O)(c1ccccc1)c2ccccc2
OpenEye OEToolkits 1.6.1CCC(C)C(c1ccccc1)(c2ccccc2)SCC(C(=O)O)N
CACTVS 3.352CC[C@@H](C)C(SC[C@H](N)C(O)=O)(c1ccccc1)c2ccccc2
ACDLabs 10.04O=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, Peter L 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).

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