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BioLiP

PDB CCD ID: 9AJ
Number of entries in BioLiP: 3
Chemical formula: C37 H44 N8 O4
InChI: InChI=1S/C37H44N8O4/c1-23-18-42(27-21-49-22-27)9-10-43(23)26-5-6-33(39-17-26)40-30-13-25(19-41(4)35(30)47)28-7-8-38-34(29(28)20-46)45-12-11-44-31(36(45)48)14-24-15-37(2,3)16-32(24)44/h5-8,13-14,17,19,23,27,46H,9-12,15-16,18,20-22H2,1-4H3,(H,39,40)/t23-/m0/s1
InChIKey: WNEODWDFDXWOLU-QHCPKHFHSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c7c1CC(C)(C)Cc1n8CCN(c6nccc(C=2C=C(C(=O)N(C=2)C)Nc5ncc(N3CCN(CC3C)C4COC4)cc5)c6CO)C(c78)=O
CACTVS 3.385C[C@H]1CN(CCN1c2ccc(NC3=CC(=CN(C)C3=O)c4ccnc(N5CCn6c7CC(C)(C)Cc7cc6C5=O)c4CO)nc2)C8COC8
CACTVS 3.385C[CH]1CN(CCN1c2ccc(NC3=CC(=CN(C)C3=O)c4ccnc(N5CCn6c7CC(C)(C)Cc7cc6C5=O)c4CO)nc2)C8COC8
OpenEye OEToolkits 2.0.6CC1CN(CCN1c2ccc(nc2)NC3=CC(=CN(C3=O)C)c4ccnc(c4CO)N5CCn6c(cc7c6CC(C7)(C)C)C5=O)C8COC8
OpenEye OEToolkits 2.0.6C[C@H]1CN(CCN1c2ccc(nc2)NC3=CC(=CN(C3=O)C)c4ccnc(c4CO)N5CCn6c(cc7c6CC(C7)(C)C)C5=O)C8COC8
Name:
ChEMBL: CHEMBL4065122
DrugBank: DB14785
ZINC: ZINC000220197997
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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