SEQ2FUN

BioLiP

PDB CCD ID: DWZ
Number of entries in BioLiP: 21
Chemical formula: C17 H27 N3 O5 S
InChI: InChI=1S/C17H27N3O5S/c1-8-13(11(7-21)9(2)22)19-14(17(24)25)15(8)26-10-5-12(18-6-10)16(23)20(3)4/h7-13,15,18,22H,5-6H2,1-4H3,(H,24,25)/t8-,9-,10+,11-,12+,13-,15+/m1/s1
InChIKey: UUIYVKJXUXGPKB-VGWSNGFZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1C(C(=NC1C(C=O)C(C)O)C(=O)O)SC2CC(NC2)C(=O)N(C)C
CACTVS 3.385C[C@@H](O)[C@@H](C=O)[C@@H]1N=C([C@@H](S[C@@H]2CN[C@@H](C2)C(=O)N(C)C)[C@@H]1C)C(O)=O
OpenEye OEToolkits 2.0.7C[C@H]1[C@@H](C(=N[C@H]1[C@H](C=O)[C@@H](C)O)C(=O)O)S[C@H]2C[C@H](NC2)C(=O)N(C)C
CACTVS 3.385C[CH](O)[CH](C=O)[CH]1N=C([CH](S[CH]2CN[CH](C2)C(=O)N(C)C)[CH]1C)C(O)=O
ACDLabs 12.01CN(C)C(=O)C1CC(SC2C(C)C(N=C2C(=O)O)C(C=O)C(C)O)CN1
Name:(2S,3R,4S)-4-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid;
Meropenem, bound form
ZINC: ZINC000058655603
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).