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BioLiP Library

PDB CCD ID: 8VI
Number of entries in BioLiP: 1
Chemical formula: C24 H31 N5 O3
InChI: InChI=1S/C24H31N5O3/c1-6-28(23(30)17-9-7-8-10-22(17)32-5)20-13-18-19(27(4)24(31)26(18)3)14-21(20)29-12-11-25-15-16(29)2/h7-10,13-14,16,25H,6,11-12,15H2,1-5H3/t16-/m1/s1
InChIKey: WFXIHQFRQPGCCR-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCN(c1cc2c(cc1N3CCNC[C@H]3C)N(C(=O)N2C)C)C(=O)c4ccccc4OC
CACTVS 3.385CCN(C(=O)c1ccccc1OC)c2cc3N(C)C(=O)N(C)c3cc2N4CCNC[C@H]4C
OpenEye OEToolkits 1.7.6CCN(c1cc2c(cc1N3CCNCC3C)N(C(=O)N2C)C)C(=O)c4ccccc4OC
CACTVS 3.385CCN(C(=O)c1ccccc1OC)c2cc3N(C)C(=O)N(C)c3cc2N4CCNC[CH]4C
Name:N-[1,3-dimethyl-6-[(2R)-2-methylpiperazin-1-yl]-2-oxidanylidene-benzimidazol-5-yl]-N-ethyl-2-methoxy-benzamide
ChEMBL: CHEMBL3827932
ZINC: ZINC000584905514
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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