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BioLiP

PDB CCD ID: PBG
Number of entries in BioLiP: 11
Chemical formula: C10 H14 N2 O4
InChI: InChI=1S/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16)
InChIKey: QSHWIQZFGQKFMA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c(c(c([nH]1)CN)CC(=O)O)CCC(=O)O
ACDLabs 10.04O=C(O)CCc1c(c(nc1)CN)CC(=O)O
CACTVS 3.341NCc1[nH]cc(CCC(O)=O)c1CC(O)=O
Name:3-[5-(AMINOMETHYL)-4-(CARBOXYMETHYL)-1H-PYRROL-3-YL]PROPANOIC ACID;
2-AMINOMETHYLPYRROL-3-ACETIC ACID 4-PROPIONIC ACID;
PORPHOBILINOGEN;
5-(AMINOMETHYL)-4-(CARBOXYMETHYL)-1H-PYRROLE-3-PROPANOIC ACID
ChEMBL: CHEMBL1235151
DrugBank: DB02272
ZINC: ZINC000000056609
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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