SEQ2FUN

BioLiP

PDB CCD ID: MC1
Number of entries in BioLiP: 0
Chemical formula: C20 H25 N3 O9 S
InChI: InChI=1S/C20H27N3O9S/c1-20(2)14(18(27)28)23-16(33-20)13(19(29)32-8-9(21)17(25)26)22-15(24)12-10(30-3)6-5-7-11(12)31-4/h5-7,9,13-14,16,23H,8,21H2,1-4H3,(H,22,24)(H,25,26)(H,27,28)/p-2/t9-,13-,14-,16+/m0/s1
InChIKey: GFYFFUGNPVBDAK-ZHBCMPEGSA-L
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1(C(NC(S1)C(C(=O)OCC(C(=O)[O-])N)NC(=O)c2c(cccc2OC)OC)C(=O)[O-])C
OpenEye OEToolkits 1.7.6CC1([C@@H](N[C@H](S1)[C@@H](C(=O)OC[C@@H](C(=O)[O-])N)NC(=O)c2c(cccc2OC)OC)C(=O)[O-])C
CACTVS 3.370COc1cccc(OC)c1C(=O)N[CH]([CH]2N[CH](C([O-])=O)C(C)(C)S2)C(=O)OC[CH](N)C([O-])=O
CACTVS 3.370COc1cccc(OC)c1C(=O)N[C@@H]([C@@H]2N[C@@H](C([O-])=O)C(C)(C)S2)C(=O)OC[C@H](N)C([O-])=O
ACDLabs 12.01O=C(NC(C(=O)OCC(C([O-])=O)N)C1SC(C(N1)C([O-])=O)(C)C)c2c(OC)cccc2OC
Name:METHICILLIN ACYL-SERINE
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).