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BioLiP

PDB CCD ID: 4C5
Number of entries in BioLiP: 4
Chemical formula: C23 H23 N O3 S
InChI: InChI=1S/C23H23NO3S/c1-27-20-14-12-19(13-15-20)23(17-8-4-2-5-9-17,18-10-6-3-7-11-18)28-16-21(24)22(25)26/h2-15,21H,16,24H2,1H3,(H,25,26)/t21-/m0/s1
InChIKey: QAINHNNAIDVCEZ-NRFANRHFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1)C(SC[CH](N)C(O)=O)(c2ccccc2)c3ccccc3
CACTVS 3.385COc1ccc(cc1)C(SC[C@H](N)C(O)=O)(c2ccccc2)c3ccccc3
OpenEye OEToolkits 2.0.6COc1ccc(cc1)C(c2ccccc2)(c3ccccc3)SC[C@@H](C(=O)O)N
OpenEye OEToolkits 2.0.6COc1ccc(cc1)C(c2ccccc2)(c3ccccc3)SCC(C(=O)O)N
Name:(2R)-2-azanyl-3-[(4-methoxyphenyl)-diphenyl-methyl]sulfanyl-propanoic acid
ChEMBL: CHEMBL392369
ZINC: ZINC000005049530
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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