SEQ2FUN

BioLiP

PDB CCD ID: A1CXF
Number of entries in BioLiP: 4
Chemical formula: C29 H38 N4 O3 S
InChI: InChI=1S/C29H38N4O3S/c1-29(2)25(30-16-17-37-29)28(36)31-19-20-10-9-13-22(18-20)26(34)33-24(21-11-5-3-6-12-21)27(35)32-23-14-7-4-8-15-23/h4,7-10,13-15,18,21,24-25,30H,3,5-6,11-12,16-17,19H2,1-2H3,(H,31,36)(H,32,35)(H,33,34)/t24-,25-/m0/s1
InChIKey: FFWQWZAOWMZJCB-DQEYMECFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CC1([C@@H](NCCS1)C(=O)NCc2cccc(c2)C(=O)N[C@@H](C3CCCCC3)C(=O)Nc4ccccc4)C
CACTVS 3.385CC1(C)SCCN[C@H]1C(=O)NCc2cccc(c2)C(=O)N[C@@H](C3CCCCC3)C(=O)Nc4ccccc4
ACDLabs 14.52CC1(C)SCCNC1C(=O)NCc1cccc(c1)C(=O)NC(C(=O)Nc1ccccc1)C1CCCCC1
OpenEye OEToolkits 3.1.0.0CC1(C(NCCS1)C(=O)NCc2cccc(c2)C(=O)NC(C3CCCCC3)C(=O)Nc4ccccc4)C
CACTVS 3.385CC1(C)SCCN[CH]1C(=O)NCc2cccc(c2)C(=O)N[CH](C3CCCCC3)C(=O)Nc4ccccc4
Name:(3S)-N-[(3-{[(1S)-2-anilino-1-cyclohexyl-2-oxoethyl]carbamoyl}phenyl)methyl]-2,2-dimethylthiomorpholine-3-carboxamide
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).