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BioLiP

PDB CCD ID: MD3
Number of entries in BioLiP: 1
Chemical formula: C16 H15 N O5 S
InChI: InChI=1S/C16H15NO5S/c18-14(16(21)22)17-13(15(19)20)9-23-8-10-5-6-11-3-1-2-4-12(11)7-10/h1-7,13H,8-9H2,(H,17,18)(H,19,20)(H,21,22)/t13-/m0/s1
InChIKey: TUTBXYUXRIILSH-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370OC(=O)[C@H](CSCc1ccc2ccccc2c1)NC(=O)C(O)=O
ACDLabs 12.01O=C(O)C(=O)NC(C(=O)O)CSCc2ccc1c(cccc1)c2
OpenEye OEToolkits 1.7.2c1ccc2cc(ccc2c1)CSC[C@@H](C(=O)O)NC(=O)C(=O)O
CACTVS 3.370OC(=O)[CH](CSCc1ccc2ccccc2c1)NC(=O)C(O)=O
OpenEye OEToolkits 1.7.2c1ccc2cc(ccc2c1)CSCC(C(=O)O)NC(=O)C(=O)O
Name:N-(carboxycarbonyl)-S-(naphthalen-2-ylmethyl)-L-cysteine
ChEMBL: CHEMBL2030872
ZINC: ZINC000084669901
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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