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BioLiP

PDB CCD ID: 4J4
Number of entries in BioLiP: 0
Chemical formula: C18 H18 F2 N2 O3 S
InChI: InChI=1S/C18H18F2N2O3S/c19-13-5-6-14(15(20)7-13)12-3-1-11(2-4-12)8-22-17(23)10-26-9-16(21)18(24)25/h1-7,16H,8-10,21H2,(H,22,23)(H,24,25)/t16-/m0/s1
InChIKey: OVDOQIXQRGSAFH-INIZCTEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1CNC(=O)CSCC(C(=O)O)N)c2ccc(cc2F)F
OpenEye OEToolkits 1.7.6c1cc(ccc1CNC(=O)CSC[C@@H](C(=O)O)N)c2ccc(cc2F)F
ACDLabs 12.01NC(C(=O)O)CSCC(=O)NCc1ccc(cc1)c2c(F)cc(cc2)F
CACTVS 3.385N[C@@H](CSCC(=O)NCc1ccc(cc1)c2ccc(F)cc2F)C(O)=O
CACTVS 3.385N[CH](CSCC(=O)NCc1ccc(cc1)c2ccc(F)cc2F)C(O)=O
Name:S-(2-{[(2',4'-difluorobiphenyl-4-yl)methyl]amino}-2-oxoethyl)-L-cysteine
ZINC: ZINC000584905003
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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