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BioLiP

PDB CCD ID: OIR
Number of entries in BioLiP: 1
Chemical formula: C21 H24 N2 O4 S
InChI: InChI=1S/C21H24N2O4S/c1-14(21(26)27)22-19(24)17(12-15-8-4-2-5-9-15)23-20(25)18(28)13-16-10-6-3-7-11-16/h2-11,14,17-18,28H,12-13H2,1H3,(H,22,24)(H,23,25)(H,26,27)/t14-,17-,18+/m0/s1
InChIKey: CNILVMARPONFBX-JCGIZDLHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](S)Cc2ccccc2)C(O)=O
OpenEye OEToolkits 1.5.0C[C@@H](C(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc2ccccc2)S
OpenEye OEToolkits 1.5.0CC(C(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc2ccccc2)S
CACTVS 3.341C[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)[CH](S)Cc2ccccc2)C(O)=O
ACDLabs 10.04O=C(O)C(NC(=O)C(NC(=O)C(S)Cc1ccccc1)Cc2ccccc2)C
Name:N-(3-PHENYL-2-SULFANYLPROPANOYL)PHENYLALANYLALANINE
DrugBank: DB02558
ZINC: ZINC000015894751
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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