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BioLiP

PDB CCD ID: CNE
Number of entries in BioLiP: 2
Chemical formula: C31 H36 Cl F N2 O8 S
InChI: InChI=1S/C31H36ClFN2O8S/c1-5-43-26-11-9-19(10-12-29(40)42-4)13-20(26)14-27(37)35-30(18(2)3)31(41)34-24(15-28(38)39)25(36)17-44-16-21-22(32)7-6-8-23(21)33/h6-13,18,24,30H,5,14-17H2,1-4H3,(H,34,41)(H,35,37)(H,38,39)/b12-10+/t24-,30-/m0/s1
InChIKey: BBHZJDWNUYJWFP-FSJABKHUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCOc1ccc(\C=C\C(=O)OC)cc1CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc2c(F)cccc2Cl
OpenEye OEToolkits 1.5.0CCOc1ccc(cc1CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2c(cccc2Cl)F)\C=C\C(=O)OC
CACTVS 3.341CCOc1ccc(C=CC(=O)OC)cc1CC(=O)N[CH](C(C)C)C(=O)N[CH](CC(O)=O)C(=O)CSCc2c(F)cccc2Cl
ACDLabs 10.04Clc1cccc(F)c1CSCC(=O)C(NC(=O)C(NC(=O)Cc2cc(\C=C\C(=O)OC)ccc2OCC)C(C)C)CC(=O)O
OpenEye OEToolkits 1.5.0CCOc1ccc(cc1CC(=O)NC(C(C)C)C(=O)NC(CC(=O)O)C(=O)CSCc2c(cccc2Cl)F)C=CC(=O)OC
Name:(3S)-5-[(2-CHLORO-6-FLUOROBENZYL)SULFANYL]-3-{[N-({2-ETHOXY-5-[(1E)-3-METHOXY-3-OXOPROP-1-ENYL]PHENYL}ACETYL)-D-VALYL]AMINO}-4-OXOPENTANOIC ACID
ChEMBL: CHEMBL81038
ZINC: ZINC000026494159
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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