SEQ2FUN

BioLiP

PDB CCD ID: APV
Number of entries in BioLiP: 1
Chemical formula: C13 H19 N3 O7 S
InChI: InChI=1S/C13H19N3O7S/c14-5(12(20)21)2-1-3-7(18)15-8-10(19)16-9(13(22)23)6(4-17)24-11(8)16/h5-6,8-9,11,17H,1-4,14H2,(H,15,18)(H,20,21)(H,22,23)/t5-,6+,8+,9+,11+/m0/s1
InChIKey: ONQGMOJLKCORAC-DANLAGSESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(C[C@@H](C(=O)O)N)CC(=O)N[C@H]1[C@@H]2N(C1=O)[C@H]([C@H](S2)CO)C(=O)O
OpenEye OEToolkits 1.5.0C(CC(C(=O)O)N)CC(=O)NC1C2N(C1=O)C(C(S2)CO)C(=O)O
ACDLabs 10.04O=C2N1C(C(=O)O)C(SC1C2NC(=O)CCCC(C(=O)O)N)CO
CACTVS 3.341N[C@@H](CCCC(=O)N[C@H]1[C@H]2S[C@H](CO)[C@@H](N2C1=O)C(O)=O)C(O)=O
CACTVS 3.341N[CH](CCCC(=O)N[CH]1[CH]2S[CH](CO)[CH](N2C1=O)C(O)=O)C(O)=O
Name:6-(5-AMINO-5-CARBOXY-PENTANOYLAMINO)-3-HYDROXYMETHYL-7-OXO-4-THIA-1-AZA-BICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID;
ALPHA-HYDROXYMETHYL-BETA-DEMETHYL-ISOPENICILLIN N
ZINC: ZINC000015877739
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).