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BioLiP

PDB CCD ID: 51M
Number of entries in BioLiP: 1
Chemical formula: C25 H28 N2 O4 S
InChI: InChI=1S/C25H28N2O4S/c1-15-13-16(2)18(4)24(17(15)3)32(30,31)26-22-9-10-23(21-8-6-5-7-20(21)22)27-12-11-19(14-27)25(28)29/h5-10,13,19,26H,11-12,14H2,1-4H3,(H,28,29)/t19-/m0/s1
InChIKey: BVYWIQHJXAEJOD-IBGZPJMESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(C)c(C)c(c1C)[S](=O)(=O)Nc2ccc(N3CC[CH](C3)C(O)=O)c4ccccc24
OpenEye OEToolkits 1.9.2Cc1cc(c(c(c1C)S(=O)(=O)Nc2ccc(c3c2cccc3)N4CC[C@@H](C4)C(=O)O)C)C
CACTVS 3.385Cc1cc(C)c(C)c(c1C)[S](=O)(=O)Nc2ccc(N3CC[C@@H](C3)C(O)=O)c4ccccc24
OpenEye OEToolkits 1.9.2Cc1cc(c(c(c1C)S(=O)(=O)Nc2ccc(c3c2cccc3)N4CCC(C4)C(=O)O)C)C
ACDLabs 12.01c1c(c3ccccc3c(c1)N2CC(CC2)C(O)=O)NS(c4c(C)c(C)cc(c4C)C)(=O)=O
Name:(3S)-1-(4-{[(2,3,5,6-tetramethylphenyl)sulfonyl]amino}naphthalen-1-yl)pyrrolidine-3-carboxylic acid
ChEMBL: CHEMBL3899754
ZINC: ZINC000263620292
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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