SEQ2FUN

BioLiP

PDB CCD ID: H9S
Number of entries in BioLiP: 1
Chemical formula: C32 H47 N5 O4 S
InChI: InChI=1S/C32H47N5O4S/c1-4-29(38)34-26(20-31-35-25-13-12-24(22(2)3)19-28(25)42-31)32(40)36-27(23-9-6-5-7-10-23)21-33-30(39)11-8-14-37-15-17-41-18-16-37/h8,11-13,19,22-23,26-27H,4-7,9-10,14-18,20-21H2,1-3H3,(H,33,39)(H,34,38)(H,36,40)/b11-8+/t26-,27+/m0/s1
InChIKey: UJFGLWDCOSKDAK-LXTBRXRSSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C(C)(C)c1ccc2c(c1)sc(n2)CC(C(=O)NC(CNC(=O)[C@H]=CCN3CCOCC3)C4CCCCC4)NC(CC)=O
CACTVS 3.385CCC(=O)N[CH](Cc1sc2cc(ccc2n1)C(C)C)C(=O)N[CH](CNC(=O)C=CCN3CCOCC3)C4CCCCC4
OpenEye OEToolkits 2.0.6CCC(=O)N[C@@H](Cc1nc2ccc(cc2s1)C(C)C)C(=O)N[C@H](CNC(=O)/C=C/CN3CCOCC3)C4CCCCC4
CACTVS 3.385CCC(=O)N[C@@H](Cc1sc2cc(ccc2n1)C(C)C)C(=O)N[C@H](CNC(=O)/C=C/CN3CCOCC3)C4CCCCC4
OpenEye OEToolkits 2.0.6CCC(=O)NC(Cc1nc2ccc(cc2s1)C(C)C)C(=O)NC(CNC(=O)C=CCN3CCOCC3)C4CCCCC4
Name:(2E)-N-[(2S)-2-cyclohexyl-2-({N-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alanyl}amino)ethyl]-4-(morpholin-4-yl)but-2-enamide
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).