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BioLiP

PDB CCD ID: A1LZ7
Number of entries in BioLiP: 2
Chemical formula: C30 H35 N3 O
InChI: InChI=1S/C30H35N3O/c1-4-32-16-17-33(19-21(32)3)24-12-8-20(2)26(18-24)29(34)31-30(14-15-30)27-13-11-23-10-9-22-6-5-7-25(27)28(22)23/h5-8,11-13,18,21H,4,9-10,14-17,19H2,1-3H3,(H,31,34)/t21-/m0/s1
InChIKey: CVNXPJQPKSLBEK-NRFANRHFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCN1CCN(C[C@@H]1C)c2ccc(C)c(c2)C(=O)NC3(CC3)c4ccc5CCc6cccc4c56
CACTVS 3.385CCN1CCN(C[CH]1C)c2ccc(C)c(c2)C(=O)NC3(CC3)c4ccc5CCc6cccc4c56
OpenEye OEToolkits 2.0.7CCN1CCN(C[C@@H]1C)c2ccc(c(c2)C(=O)NC3(CC3)c4ccc5c6c4cccc6CC5)C
OpenEye OEToolkits 2.0.7CCN1CCN(CC1C)c2ccc(c(c2)C(=O)NC3(CC3)c4ccc5c6c4cccc6CC5)C
Name:~{N}-[1-(1,2-dihydroacenaphthylen-5-yl)cyclopropyl]-5-[(3~{S})-4-ethyl-3-methyl-piperazin-1-yl]-2-methyl-benzamide
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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