SEQ2FUN

BioLiP

PDB CCD ID: PG1
Number of entries in BioLiP: 0
Chemical formula: C19 H23 N3 O7 S
InChI: InChI=1S/C19H25N3O7S/c1-19(2)14(17(26)27)22-15(30-19)13(18(28)29-9-11(20)16(24)25)21-12(23)8-10-6-4-3-5-7-10/h3-7,11,13-15,22H,8-9,20H2,1-2H3,(H,21,23)(H,24,25)(H,26,27)/p-2/t11-,13-,14-,15+/m0/s1
InChIKey: USNINKBPBVKHHZ-CYUUQNCZSA-L
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1([C@@H](N[C@H](S1)[C@@H](C(=O)OC[C@@H](C(=O)[O-])N)NC(=O)Cc2ccccc2)C(=O)[O-])C
CACTVS 3.341CC1(C)S[CH](N[CH]1C([O-])=O)[CH](NC(=O)Cc2ccccc2)C(=O)OC[CH](N)C([O-])=O
OpenEye OEToolkits 1.5.0CC1(C(NC(S1)C(C(=O)OCC(C(=O)[O-])N)NC(=O)Cc2ccccc2)C(=O)[O-])C
CACTVS 3.341CC1(C)S[C@@H](N[C@H]1C([O-])=O)[C@H](NC(=O)Cc2ccccc2)C(=O)OC[C@H](N)C([O-])=O
ACDLabs 10.04O=C(NC(C(=O)OCC(C([O-])=O)N)C1SC(C(N1)C([O-])=O)(C)C)Cc2ccccc2
Name:PENICILLIN G 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).