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BioLiP

PDB CCD ID: 4YU
Number of entries in BioLiP: 1
Chemical formula: C17 H20 N2 O4
InChI: InChI=1S/C17H20N2O4/c1-11-16(17(21)18-9-5-6-15(20)23-4)13-10-12(22-3)7-8-14(13)19(11)2/h5-8,10H,9H2,1-4H3,(H,18,21)
InChIKey: HNSHUPGGAGLETK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1c(c2cc(ccc2n1C)OC)C(=O)NCC=CC(=O)OC
ACDLabs 12.01O(C)c2ccc1n(c(c(C(NCC=[C@H]C(=O)OC)=O)c1c2)C)C
CACTVS 3.385COC(=O)/C=C/CNC(=O)c1c(C)n(C)c2ccc(OC)cc12
CACTVS 3.385COC(=O)C=CCNC(=O)c1c(C)n(C)c2ccc(OC)cc12
Name:methyl (2E)-4-{[(5-methoxy-1,2-dimethyl-1H-indol-3-yl)carbonyl]amino}but-2-enoate
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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