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BioLiP

PDB CCD ID: A1IJY
Number of entries in BioLiP: 3
Chemical formula: C22 H27 N3 O8
InChI: InChI=1S/C22H27N3O8/c1-12(18(26)25-11-3-5-16(25)21(30)31)23-17(22(32)33)15-4-2-10-24(15)19(27)13-6-8-14(9-7-13)20(28)29/h6-9,12,15-17,23H,2-5,10-11H2,1H3,(H,28,29)(H,30,31)(H,32,33)/t12-,15-,16-,17-/m0/s1
InChIKey: GJBTVPBNLBQCQT-STECZYCISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](N[CH]([CH]1CCCN1C(=O)c2ccc(cc2)C(O)=O)C(O)=O)C(=O)N3CCC[CH]3C(O)=O
CACTVS 3.385C[C@H](N[C@@H]([C@@H]1CCCN1C(=O)c2ccc(cc2)C(O)=O)C(O)=O)C(=O)N3CCC[C@H]3C(O)=O
OpenEye OEToolkits 2.0.7C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@@H]([C@@H]2CCCN2C(=O)c3ccc(cc3)C(=O)O)C(=O)O
OpenEye OEToolkits 2.0.7CC(C(=O)N1CCCC1C(=O)O)NC(C2CCCN2C(=O)c3ccc(cc3)C(=O)O)C(=O)O
Name:(2S)-1-[(2S)-2-[[(1S)-1-[(2S)-1-(4-carboxyphenyl)carbonylpyrrolidin-2-yl]-2-oxidanyl-2-oxidanylidene-ethyl]amino]propanoyl]pyrrolidine-2-carboxylic 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).
  • 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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