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BioLiP

PDB CCD ID: ZOP
Number of entries in BioLiP: 5
Chemical formula: C31 H34 N4 O2
InChI: InChI=1S/C31H34N4O2/c1-3-34(2)31(37)24-14-17-26-27(20-24)33-30(36)28(26)29(23-10-6-4-7-11-23)32-25-15-12-22(13-16-25)21-35-18-8-5-9-19-35/h4,6-7,10-17,20,32H,3,5,8-9,18-19,21H2,1-2H3,(H,33,36)/b29-28-
InChIKey: MUSRTIADFPCYTQ-ZIADKAODSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CCN(C)C(=O)c1ccc/2c(NC(=O)C/2=C(/Nc3ccc(CN4CCCCC4)cc3)c5ccccc5)c1
ACDLabs 10.04O=C(N(CC)C)c1cc2c(cc1)/C(C(=O)N2)=C(\c3ccccc3)Nc4ccc(cc4)CN5CCCCC5
CACTVS 3.352CCN(C)C(=O)c1ccc2c(NC(=O)C2=C(Nc3ccc(CN4CCCCC4)cc3)c5ccccc5)c1
OpenEye OEToolkits 1.6.1CCN(C)C(=O)c1ccc\2c(c1)NC(=O)/C2=C(/c3ccccc3)\Nc4ccc(cc4)CN5CCCCC5
OpenEye OEToolkits 1.6.1CCN(C)C(=O)c1ccc2c(c1)NC(=O)C2=C(c3ccccc3)Nc4ccc(cc4)CN5CCCCC5
Name:(3Z)-N-ETHYL-N-METHYL-2-OXO-3-(PHENYL{[4-(PIPERIDIN-1-YLMETHYL)PHENYL]AMINO}METHYLIDENE)-2,3-DIHYDRO-1H-INDOLE-6-CARBOXAMIDE
ChEMBL: CHEMBL496862
ZINC: ZINC000101234826
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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