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BioLiP Library

PDB CCD ID: A1I
Number of entries in BioLiP: 1
Chemical formula: C12 H15 N3 O3
InChI: InChI=1S/C12H15N3O3/c16-11(8-3-1-2-4-8)15-10(12(17)18)5-9-6-13-7-14-9/h1-2,6-8,10H,3-5H2,(H,13,14)(H,15,16)(H,17,18)/t10-/m0/s1
InChIKey: SKAVNIUEIPWYLP-JTQLQIEISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1c(nc[nH]1)CC(C(=O)O)NC(=O)C2CC=CC2
OpenEye OEToolkits 2.0.7c1c(nc[nH]1)C[C@@H](C(=O)O)NC(=O)C2CC=CC2
CACTVS 3.385OC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C2CC=CC2
ACDLabs 12.01O=C(O)C(NC(=O)C1CC=CC1)Cc1c[NH]cn1
CACTVS 3.385OC(=O)[CH](Cc1c[nH]cn1)NC(=O)C2CC=CC2
Name:N-(cyclopent-3-ene-1-carbonyl)-L-histidine
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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