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BioLiP

PDB CCD ID: 4K7
Number of entries in BioLiP: 3
Chemical formula: C24 H29 Cl2 N3 O
InChI: InChI=1S/C24H29Cl2N3O/c1-18-3-5-19(6-4-18)14-27-23(30)29-11-2-9-24(17-29)10-12-28(16-24)15-20-7-8-21(25)22(26)13-20/h3-8,13H,2,9-12,14-17H2,1H3,(H,27,30)/t24-/m1/s1
InChIKey: YFDASBFQKMHSSJ-XMMPIXPASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc(CNC(=O)N2CCC[C]3(CCN(Cc4ccc(Cl)c(Cl)c4)C3)C2)cc1
OpenEye OEToolkits 1.9.2Cc1ccc(cc1)CNC(=O)N2CCCC3(C2)CCN(C3)Cc4ccc(c(c4)Cl)Cl
ACDLabs 12.01c1cc(ccc1C)CNC(=O)N4CCCC2(CCN(C2)Cc3ccc(c(c3)Cl)Cl)C4
CACTVS 3.385Cc1ccc(CNC(=O)N2CCC[C@]3(CCN(Cc4ccc(Cl)c(Cl)c4)C3)C2)cc1
OpenEye OEToolkits 1.9.2Cc1ccc(cc1)CNC(=O)N2CCC[C@@]3(C2)CCN(C3)Cc4ccc(c(c4)Cl)Cl
Name:(5R)-2-(3,4-dichlorobenzyl)-N-(4-methylbenzyl)-2,7-diazaspiro[4.5]decane-7-carboxamide
ZINC: ZINC000210920309
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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