SEQ2FUN

BioLiP

PDB CCD ID: M90
Number of entries in BioLiP: 1
Chemical formula: C34 H49 N5 O6 S
InChI: InChI=1S/C34H49N5O6S/c1-46-23-29(32(41)37-28(20-24-8-4-2-5-9-24)30(40)22-44-27-12-16-36-17-13-27)38-33(42)31(21-25-10-6-3-7-11-25)45-34(43)39-18-14-26(35)15-19-39/h3,6-7,10-13,16-17,24,26,28-31,40H,2,4-5,8-9,14-15,18-23,35H2,1H3,(H,37,41)(H,38,42)/t28-,29-,30-,31-/m0/s1
InChIKey: KLENYDNRGAWIAG-ORYMTKCHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N2CC[C@@H](N)CC2)C(=O)N[C@@H](CC3CCCCC3)[C@@H](O)COc4ccncc4
CACTVS 3.370CSC[CH](NC(=O)[CH](Cc1ccccc1)OC(=O)N2CC[CH](N)CC2)C(=O)N[CH](CC3CCCCC3)[CH](O)COc4ccncc4
OpenEye OEToolkits 1.7.0CSC[C@@H](C(=O)N[C@@H](CC1CCCCC1)[C@H](COc2ccncc2)O)NC(=O)[C@H](Cc3ccccc3)OC(=O)N4CCC(CC4)N
OpenEye OEToolkits 1.7.0CSCC(C(=O)NC(CC1CCCCC1)C(COc2ccncc2)O)NC(=O)C(Cc3ccccc3)OC(=O)N4CCC(CC4)N
ACDLabs 12.01O=C(NC(CC1CCCCC1)C(O)COc2ccncc2)C(NC(=O)C(OC(=O)N3CCC(N)CC3)Cc4ccccc4)CSC
Name:(2S)-1-{[(2R)-1-{[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(pyridin-4-yloxy)butan-2-yl]amino}-3-(methylsulfanyl)-1-oxopropan-2-yl]amino}-1-oxo-3-phenylpropan-2-yl 4-aminopiperidine-1-carboxylate
ChEMBL: CHEMBL118719
ZINC: ZINC000027108570
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).