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BioLiP Library

PDB CCD ID: 8YI
Number of entries in BioLiP: 2
Chemical formula: C10 H11 N3 O2
InChI: InChI=1S/C10H11N3O2/c14-10(15)9(13-3-1-2-4-13)5-8-6-11-7-12-8/h1-4,6-7,9H,5H2,(H,11,12)(H,14,15)/t9-/m0/s1
InChIKey: XTGWWGRMXKSWQM-VIFPVBQESA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)C(Cc1[NH]cnc1)n1cccc1
OpenEye OEToolkits 2.0.7c1ccn(c1)C(Cc2cnc[nH]2)C(=O)O
OpenEye OEToolkits 2.0.7c1ccn(c1)[C@@H](Cc2cnc[nH]2)C(=O)O
CACTVS 3.385OC(=O)[C@H](Cc1[nH]cnc1)n2cccc2
CACTVS 3.385OC(=O)[CH](Cc1[nH]cnc1)n2cccc2
Name:(2S)-3-(1H-imidazol-5-yl)-2-(1H-pyrrol-1-yl)propanoic acid
ZINC: ZINC000019255986
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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