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BioLiP

PDB CCD ID: TI3
Number of entries in BioLiP: 1
Chemical formula: C22 H24 N2 O4 S
InChI: InChI=1S/C22H24N2O4S/c25-20(14-23-21(26)19(29)13-15-7-3-1-4-8-15)24-17(11-12-18(24)22(27)28)16-9-5-2-6-10-16/h1-10,17-19,29H,11-14H2,(H,23,26)(H,27,28)/t17-,18+,19+/m1/s1
InChIKey: ZWDQTNWLXALTOV-QYZOEREBSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(N2C(C(=O)O)CCC2c1ccccc1)CNC(=O)C(S)Cc3ccccc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@@H](C(=O)NCC(=O)N2[C@H](CC[C@H]2C(=O)O)c3ccccc3)S
CACTVS 3.341OC(=O)[CH]1CC[CH](N1C(=O)CNC(=O)[CH](S)Cc2ccccc2)c3ccccc3
CACTVS 3.341OC(=O)[C@@H]1CC[C@@H](N1C(=O)CNC(=O)[C@@H](S)Cc2ccccc2)c3ccccc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC(C(=O)NCC(=O)N2C(CCC2C(=O)O)c3ccccc3)S
Name:[(2S)-2-SULFANYL-3-PHENYLPROPANOYL]-GLY-(5-PHENYLPROLINE);
RB106
ChEMBL: CHEMBL419499
DrugBank: DB02669
ZINC: ZINC000006580513
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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