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BioLiP

PDB CCD ID: 2XA
Number of entries in BioLiP: 3
Chemical formula: C22 H20 Cl N O2 S
InChI: InChI=1S/C22H20ClNO2S/c23-19-13-11-18(12-14-19)22(16-7-3-1-4-8-16,17-9-5-2-6-10-17)27-15-20(24)21(25)26/h1-14,20H,15,24H2,(H,25,26)/t20-/m0/s1
InChIKey: BSTXYLCINUXYQF-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1c1ccc(cc1)C(c2ccccc2)(c3ccc(cc3)Cl)SC[C@@H](C(=O)O)N
CACTVS 3.352N[C@@H](CSC(c1ccccc1)(c2ccccc2)c3ccc(Cl)cc3)C(O)=O
OpenEye OEToolkits 1.6.1c1ccc(cc1)C(c2ccccc2)(c3ccc(cc3)Cl)SCC(C(=O)O)N
CACTVS 3.352N[CH](CSC(c1ccccc1)(c2ccccc2)c3ccc(Cl)cc3)C(O)=O
ACDLabs 10.04Clc1ccc(cc1)C(SCC(C(=O)O)N)(c2ccccc2)c3ccccc3
Name:(2R)-2-AMINO-3-[(4-CHLOROPHENYL)-DIPHENYL-METHYL]SULFANYL-PROPANOIC ACID
ChEMBL: CHEMBL409102
ZINC: ZINC000008637970
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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