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BioLiP

PDB CCD ID: KAQ
Number of entries in BioLiP: 2
Chemical formula: C22 H26 N4 O S
InChI: InChI=1S/C22H26N4OS/c1-28-20-11-21(25-14-20)22(27)26-19(13-24)10-15-2-6-17(7-3-15)18-8-4-16(12-23)5-9-18/h2-9,19-21,25H,10-11,13-14,24H2,1H3,(H,26,27)/t19-,20-,21-/m0/s1
InChIKey: BNJRFAPLBXBIIM-ACRUOGEOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CS[CH]1CN[CH](C1)C(=O)N[CH](CN)Cc2ccc(cc2)c3ccc(cc3)C#N
OpenEye OEToolkits 2.0.7CSC1CC(NC1)C(=O)NC(Cc2ccc(cc2)c3ccc(cc3)C#N)CN
OpenEye OEToolkits 2.0.7CS[C@H]1C[C@H](NC1)C(=O)N[C@@H](Cc2ccc(cc2)c3ccc(cc3)C#N)CN
CACTVS 3.385CS[C@@H]1CN[C@@H](C1)C(=O)N[C@H](CN)Cc2ccc(cc2)c3ccc(cc3)C#N
Name:(2~{S},4~{S})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-methylsulfanyl-pyrrolidine-2-carboxamide
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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