SEQ2FUN

BioLiP

PDB CCD ID: T8G
Number of entries in BioLiP: 1
Chemical formula: C18 H27 N O6 S
InChI: InChI=1S/C18H27NO6S/c1-10-15(13(8-20)11(2)21)19-16(18(23)24)17(10)26-9-14(22)25-12-6-4-3-5-7-12/h8,10-13,15,17,21H,3-7,9H2,1-2H3,(H,23,24)/t10-,11-,13-,15-,17-/m1/s1
InChIKey: QMGXAXLXTHMRPO-IUSQFIQGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5C[C@H]1[C@H](C(=N[C@H]1[C@H](C=O)[C@@H](C)O)C(=O)O)SCC(=O)OC2CCCCC2
CACTVS 3.385C[C@@H](O)[C@@H](C=O)[C@@H]1N=C([C@H](SCC(=O)OC2CCCCC2)[C@@H]1C)C(O)=O
OpenEye OEToolkits 2.0.5CC1C(C(=NC1C(C=O)C(C)O)C(=O)O)SCC(=O)OC2CCCCC2
CACTVS 3.385C[CH](O)[CH](C=O)[CH]1N=C([CH](SCC(=O)OC2CCCCC2)[CH]1C)C(O)=O
Name:(2~{S},3~{R},4~{R})-4-(2-cyclohexyloxy-2-oxidanylidene-ethyl)sulfanyl-3-methyl-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid
ZINC: ZINC000584905695
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).