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BioLiP

PDB CCD ID: Y38
Number of entries in BioLiP: 4
Chemical formula: C26 H28 N2 O5 S
InChI: InChI=1S/C26H28N2O5S/c1-19(2)24(26(30)31)28(18-17-27-25(29)22-11-7-4-8-12-22)34(32,33)23-15-13-21(14-16-23)20-9-5-3-6-10-20/h3-16,19,24H,17-18H2,1-2H3,(H,27,29)(H,30,31)/t24-/m1/s1
InChIKey: BKYHPXRQAHYJBN-XMMPIXPASA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(C)[CH](N(CCNC(=O)c1ccccc1)[S](=O)(=O)c2ccc(cc2)c3ccccc3)C(O)=O
CACTVS 3.370CC(C)[C@@H](N(CCNC(=O)c1ccccc1)[S](=O)(=O)c2ccc(cc2)c3ccccc3)C(O)=O
ACDLabs 12.01O=S(=O)(N(C(C(=O)O)C(C)C)CCNC(=O)c1ccccc1)c3ccc(c2ccccc2)cc3
OpenEye OEToolkits 1.7.6CC(C)C(C(=O)O)N(CCNC(=O)c1ccccc1)S(=O)(=O)c2ccc(cc2)c3ccccc3
OpenEye OEToolkits 1.7.6CC(C)[C@H](C(=O)O)N(CCNC(=O)c1ccccc1)S(=O)(=O)c2ccc(cc2)c3ccccc3
Name:N-[2-(benzoylamino)ethyl]-N-(biphenyl-4-ylsulfonyl)-D-valine
ChEMBL: CHEMBL3971551
ZINC: ZINC000095920991
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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