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BioLiP

PDB CCD ID: N9D
Number of entries in BioLiP: 1
Chemical formula: C16 H23 N3 O4
InChI: InChI=1S/C16H23N3O4/c1-2-3-10-4-6-11(7-5-10)19-12(8-13(17)15(20)21)9-14(18-19)16(22)23/h4-7,12-14,18H,2-3,8-9,17H2,1H3,(H,20,21)(H,22,23)/t12-,13+,14+/m0/s1
InChIKey: UPNZKJBKYMIUDF-BFHYXJOUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCc1ccc(cc1)N2N[C@H](C[C@@H]2C[C@@H](N)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7CCCc1ccc(cc1)N2[C@H](C[C@@H](N2)C(=O)O)C[C@H](C(=O)O)N
OpenEye OEToolkits 2.0.7CCCc1ccc(cc1)N2C(CC(N2)C(=O)O)CC(C(=O)O)N
ACDLabs 12.01c2c(ccc(N1C(CC(C(O)=O)N)CC(C(=O)O)N1)c2)CCC
CACTVS 3.385CCCc1ccc(cc1)N2N[CH](C[CH]2C[CH](N)C(O)=O)C(O)=O
Name:(3R,5S)-5-[(2R)-2-amino-2-carboxyethyl]-1-(4-propylphenyl)pyrazolidine-3-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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