SEQ2FUN

BioLiP

PDB CCD ID: MUU
Number of entries in BioLiP: 2
Chemical formula: C26 H35 N3 O6 S
InChI: InChI=1S/C26H35N3O6S/c1-27-25(31)13-14-26(32)28-23(15-19-7-4-3-5-8-19)24(30)18-29(17-20-11-12-20)36(33,34)22-10-6-9-21(16-22)35-2/h3-10,16,20,23-24,30H,11-15,17-18H2,1-2H3,(H,27,31)(H,28,32)/t23-,24+/m0/s1
InChIKey: XCGCXCBWFPNYSI-BJKOFHAPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CNC(=O)CCC(=O)NC(Cc1ccccc1)C(CN(CC2CC2)S(=O)(=O)c3cccc(c3)OC)O
CACTVS 3.341CNC(=O)CCC(=O)N[CH](Cc1ccccc1)[CH](O)CN(CC2CC2)[S](=O)(=O)c3cccc(OC)c3
CACTVS 3.341CNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC2CC2)[S](=O)(=O)c3cccc(OC)c3
OpenEye OEToolkits 1.5.0CNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@@H](C[N@](CC2CC2)S(=O)(=O)c3cccc(c3)OC)O
ACDLabs 10.04O=S(=O)(N(CC(O)C(NC(=O)CCC(=O)NC)Cc1ccccc1)CC2CC2)c3cccc(OC)c3
Name:N-[(1S,2R)-1-BENZYL-3-{(CYCLOPROPYLMETHYL)[(3-METHOXYPHENYL)SULFONYL]AMINO}-2-HYDROXYPROPYL]-N'-METHYLSUCCINAMIDE
ChEMBL: CHEMBL515826
ZINC: ZINC000016052393
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).