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BioLiP

PDB CCD ID: I03
Number of entries in BioLiP: 1
Chemical formula: C28 H32 F N3 O6 S
InChI: InChI=1S/C28H32FN3O6S/c1-19(21-9-11-24(29)12-10-21)31-26(34)22-13-23(15-25(14-22)32(2)39(3,36)37)27(35)38-18-28(30,17-33)16-20-7-5-4-6-8-20/h4-15,19,33H,16-18,30H2,1-3H3,(H,31,34)/t19-,28+/m1/s1
InChIKey: JVYHUOIVVLDSHT-GDJIYFAZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[C@@H](NC(=O)c1cc(cc(c1)C(=O)OC[C@@](N)(CO)Cc2ccccc2)N(C)[S](C)(=O)=O)c3ccc(F)cc3
CACTVS 3.341C[CH](NC(=O)c1cc(cc(c1)C(=O)OC[C](N)(CO)Cc2ccccc2)N(C)[S](C)(=O)=O)c3ccc(F)cc3
ACDLabs 10.04O=S(=O)(N(c1cc(cc(c1)C(=O)OCC(N)(Cc2ccccc2)CO)C(=O)NC(c3ccc(F)cc3)C)C)C
OpenEye OEToolkits 1.5.0CC(c1ccc(cc1)F)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)OCC(Cc3ccccc3)(CO)N
OpenEye OEToolkits 1.5.0C[C@H](c1ccc(cc1)F)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)OC[C@](Cc3ccccc3)(CO)N
Name:(2S)-2-AMINO-2-BENZYL-3-HYDROXYPROPYL 3-({[(1R)-1-(4-FLUOROPHENYL)ETHYL]AMINO}CARBONYL)-5-[METHYL(METHYLSULFONYL)AMINO]BENZOATE;
N-[1-BENZYL-2-HYDROXY-1-(HYDROXYMETHYL)ETHYL]-N'-{[(1R)-1-(4-FLUOROPHENYL)ETHYL]-5-[N-METHYL-N-(METHYLSULFONYL)AMINO]}I SOPHTHALIMIDE
ZINC: ZINC000014960435
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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