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BioLiP

PDB CCD ID: XIN
Number of entries in BioLiP: 5
Chemical formula: C31 H33 N5 O4
InChI: InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28-
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COC(=O)c1ccc\2c(NC(=O)C\2=C(Nc3ccc(cc3)N(C)C(=O)CN4CCN(C)CC4)/c5ccccc5)c1
OpenEye OEToolkits 1.5.0CN1CCN(CC1)CC(=O)N(C)c2ccc(cc2)NC(=C3c4ccc(cc4NC3=O)C(=O)OC)c5ccccc5
CACTVS 3.341COC(=O)c1ccc2c(NC(=O)C2=C(Nc3ccc(cc3)N(C)C(=O)CN4CCN(C)CC4)c5ccccc5)c1
ACDLabs 10.04O=C(OC)c1cc2c(cc1)/C(C(=O)N2)=C(\c3ccccc3)Nc4ccc(cc4)N(C(=O)CN5CCN(C)CC5)C
OpenEye OEToolkits 1.5.0CN1CCN(CC1)CC(=O)N(C)c2ccc(cc2)N/C(=C\3/c4ccc(cc4NC3=O)C(=O)OC)/c5ccccc5
Name:methyl (3Z)-3-{[(4-{methyl[(4-methylpiperazin-1-yl)acetyl]amino}phenyl)amino](phenyl)methylidene}-2-oxo-2,3-dihydro-1H-indole-6-carboxylate
ChEMBL: CHEMBL502835
DrugBank: DB09079
ZINC: ZINC000100014909
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)(download the PDF file).
  • 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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