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BioLiP

PDB CCD ID: K4K
Number of entries in BioLiP: 1
Chemical formula: C17 H18 N2 O3 S
InChI: InChI=1S/C17H18N2O3S/c20-15(18-10-8-14-7-4-12-23-14)17(22)9-11-19(16(17)21)13-5-2-1-3-6-13/h1-7,12,22H,8-11H2,(H,18,20)/t17-/m0/s1
InChIKey: FZATYXICMFSLHR-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)N2CCC(C2=O)(C(=O)NCCc3cccs3)O
OpenEye OEToolkits 2.0.7c1ccc(cc1)N2CC[C@@](C2=O)(C(=O)NCCc3cccs3)O
CACTVS 3.385O[C]1(CCN(C1=O)c2ccccc2)C(=O)NCCc3sccc3
CACTVS 3.385O[C@@]1(CCN(C1=O)c2ccccc2)C(=O)NCCc3sccc3
Name:(3~{S})-3-oxidanyl-2-oxidanylidene-1-phenyl-~{N}-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide
ChEMBL: CHEMBL4566670
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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