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BioLiP

PDB CCD ID: JO8
Number of entries in BioLiP: 1
Chemical formula: C12 H11 N3 O5
InChI: InChI=1S/C12H11N3O5/c13-6-3-1-2-5(12(19)20)9(6)11(18)14-7-4-8(16)15-10(7)17/h1-3,7H,4,13H2,(H,14,18)(H,19,20)(H,15,16,17)/t7-/m0/s1
InChIKey: OHXATMBWWVLISO-ZETCQYMHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)N)C(=O)NC2CC(=O)NC2=O)C(=O)O
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)N)C(=O)N[C@H]2CC(=O)NC2=O)C(=O)O
CACTVS 3.385Nc1cccc(C(O)=O)c1C(=O)N[CH]2CC(=O)NC2=O
CACTVS 3.385Nc1cccc(C(O)=O)c1C(=O)N[C@H]2CC(=O)NC2=O
Name:3-azanyl-2-[[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamoyl]benzoic acid
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)(download the PDF file).
  • 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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