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BioLiP Library

PDB CCD ID: UGT
Number of entries in BioLiP: 1
Chemical formula: C16 H19 N3 O S
InChI: InChI=1S/C16H19N3OS/c17-16(15-5-2-8-21-15)19-13-4-1-3-12(9-13)11-20-14-6-7-18-10-14/h1-5,8-9,14,18H,6-7,10-11H2,(H2,17,19)/t14-/m1/s1
InChIKey: OOJUYDKIKUNGMC-CQSZACIVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC(=Nc1cccc(CO[C@@H]2CCNC2)c1)c3sccc3
OpenEye OEToolkits 1.7.6c1cc(cc(c1)/N=C(\c2cccs2)/N)CO[C@@H]3CCNC3
OpenEye OEToolkits 1.7.6c1cc(cc(c1)N=C(c2cccs2)N)COC3CCNC3
CACTVS 3.385NC(=Nc1cccc(CO[CH]2CCNC2)c1)c3sccc3
Name:N-[3-[[(3R)-pyrrolidin-3-yl]oxymethyl]phenyl]thiophene-2-carboximidamide
ZINC: ZINC000223071420
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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