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BioLiP

PDB CCD ID: JJC
Number of entries in BioLiP: 1
Chemical formula: C27 H23 Cl N4 O4
InChI: InChI=1S/C27H23ClN4O4/c28-16-24(33)31-21-10-12-22(13-11-21)32(27(35)23-9-5-15-36-23)25(20-8-4-14-29-18-20)26(34)30-17-19-6-2-1-3-7-19/h1-15,18,25H,16-17H2,(H,30,34)(H,31,33)/t25-/m1/s1
InChIKey: YSIFEMHHDRFFOK-RUZDIDTESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385ClCC(=O)Nc1ccc(cc1)N([C@@H](C(=O)NCc2ccccc2)c3cccnc3)C(=O)c4occc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNC(=O)[C@@H](c2cccnc2)N(c3ccc(cc3)NC(=O)CCl)C(=O)c4ccco4
ACDLabs 12.01O=C(N(C(c1cccnc1)C(=O)NCc1ccccc1)c1ccc(NC(=O)CCl)cc1)c1ccco1
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNC(=O)C(c2cccnc2)N(c3ccc(cc3)NC(=O)CCl)C(=O)c4ccco4
CACTVS 3.385ClCC(=O)Nc1ccc(cc1)N([CH](C(=O)NCc2ccccc2)c3cccnc3)C(=O)c4occc4
Name:N-[(1R)-2-(benzylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-[4-(2-chloroacetamido)phenyl]furan-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).
  • 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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