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BioLiP

PDB CCD ID: 30K
Number of entries in BioLiP: 1
Chemical formula: C30 H31 N5 O2
InChI: InChI=1S/C30H31N5O2/c1-3-35-15-13-20(14-16-35)31-21-9-11-24-23(17-21)28(30(36)34-24)27(19-7-5-4-6-8-19)29-32-25-12-10-22(37-2)18-26(25)33-29/h4-12,17-18,20,31H,3,13-16H2,1-2H3,(H,32,33)(H,34,36)/b28-27-
InChIKey: LETIJBVXDGOQFG-DQSJHHFOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCN1CCC(CC1)Nc2ccc3NC(=O)C(c3c2)=C(c4[nH]c5ccc(OC)cc5n4)c6ccccc6
OpenEye OEToolkits 1.9.2CCN1CCC(CC1)Nc2ccc3c(c2)C(=C(c4ccccc4)c5[nH]c6ccc(cc6n5)OC)C(=O)N3
OpenEye OEToolkits 1.9.2CCN1CCC(CC1)Nc2ccc3c(c2)/C(=C(\c4ccccc4)/c5[nH]c6ccc(cc6n5)OC)/C(=O)N3
CACTVS 3.385CCN1CCC(CC1)Nc2ccc3NC(=O)\C(c3c2)=C(c4[nH]c5ccc(OC)cc5n4)\c6ccccc6
ACDLabs 12.01O=C6C(=C(/c1ccccc1)c3nc2cc(OC)ccc2n3)/c5cc(NC4CCN(CC)CC4)ccc5N6
Name:(3Z)-5-[(1-ethylpiperidin-4-yl)amino]-3-[(5-methoxy-1H-benzimidazol-2-yl)(phenyl)methylidene]-1,3-dihydro-2H-indol-2-one
ZINC: ZINC000084690881
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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