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BioLiP

PDB CCD ID: DN2
Number of entries in BioLiP: 1
Chemical formula: C26 H31 F2 N3 O7 S
InChI: InChI=1S/C26H31F2N3O7S/c1-13(2)9-18(22(33)29-17(10-19(27)28)20(32)23(34)35)30-25(38)26(11-14-5-3-4-6-16(14)31-26)12-15-7-8-39-21(15)24(36)37/h3-8,13,17-20,31-32H,9-12H2,1-2H3,(H,29,33)(H,30,38)(H,34,35)(H,36,37)/t17-,18-,20+,26-/m0/s1
InChIKey: BEFPIHVRQQQFFB-QUPVEMFASA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(C)C[CH](NC(=O)[C]1(Cc2ccccc2N1)Cc3ccsc3C(O)=O)C(=O)N[CH](CC(F)F)[CH](O)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)C[C@@H](C(=O)N[C@@H](CC(F)F)[C@H](C(=O)O)O)NC(=O)[C@]1(Cc2ccccc2N1)Cc3ccsc3C(=O)O
CACTVS 3.341CC(C)C[C@H](NC(=O)[C@]1(Cc2ccccc2N1)Cc3ccsc3C(O)=O)C(=O)N[C@@H](CC(F)F)[C@@H](O)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)CC(C(=O)NC(CC(F)F)C(C(=O)O)O)NC(=O)C1(Cc2ccccc2N1)Cc3ccsc3C(=O)O
ACDLabs 10.04O=C(O)C(O)C(NC(=O)C(NC(=O)C2(Nc1ccccc1C2)Cc3c(scc3)C(=O)O)CC(C)C)CC(F)F
Name:3-({(2S)-2-[({(1S)-1-[({(1S)-1-[(R)-CARBOXY(HYDROXY)METHYL]-3,3-DIFLUOROPROPYL}AMINO)CARBONYL]-3-METHYLBUTYL}AMINO)CARBONYL]-2,3-DIHYDRO-1H-INDOL-2-YL}METHYL)THIOPHENE-2-CARBOXYLIC ACID;
PEPTIDOMIMETIC INHIBITOR
ZINC: ZINC000058661206
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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