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BioLiP

PDB CCD ID: MDC
Number of entries in BioLiP: 4
Chemical formula: C20 H21 N3 O5
InChI: InChI=1S/C20H21N3O5/c1-3-22(4-2)14-6-5-13-11-15(20(27)28-16(13)12-14)19(26)21-9-10-23-17(24)7-8-18(23)25/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,21,26)/b10-9-
InChIKey: OJBZDUMTXGGVSP-KTKRTIGZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCN(CC)c1ccc2C=C(C(=O)N\C=C/N3C(=O)CCC3=O)C(=O)Oc2c1
ACDLabs 10.04O=C1N(C(=O)CC1)\C=C/NC(=O)C2=Cc3c(OC2=O)cc(cc3)N(CC)CC
OpenEye OEToolkits 1.5.0CCN(CC)c1ccc2c(c1)OC(=O)C(=C2)C(=O)NC=CN3C(=O)CCC3=O
CACTVS 3.341CCN(CC)c1ccc2C=C(C(=O)NC=CN3C(=O)CCC3=O)C(=O)Oc2c1
Name:N-[2-(1-MALEIMIDYL)ETHYL]-7-DIETHYLAMINOCOUMARIN-3-CARBOXAMIDE
DrugBank: DB02799
ZINC: ZINC000033821404
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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