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BioLiP

PDB CCD ID: RGW
Number of entries in BioLiP: 1
Chemical formula: C30 H36 Cl N5 O S
InChI: InChI=1S/C30H36ClN5OS/c1-16-17(2)38-29-26(16)27(22-4-6-23(31)7-5-22)33-24(28-35-34-18(3)36(28)29)11-25(37)32-15-30-12-19-8-20(13-30)10-21(9-19)14-30/h4-7,19-21,24,27,33H,8-15H2,1-3H3,(H,32,37)/t19-,20+,21-,24-,27+,30-/m0/s1
InChIKey: BCOLLUBWOHQGAB-OGTRMZBGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(sc-2c1[C@H](N[C@H](c3n2c(nn3)C)CC(=O)NCC45CC6CC(C4)CC(C6)C5)c7ccc(cc7)Cl)C
OpenEye OEToolkits 2.0.7Cc1c(sc-2c1C(NC(c3n2c(nn3)C)CC(=O)NCC45CC6CC(C4)CC(C6)C5)c7ccc(cc7)Cl)C
CACTVS 3.385Cc1sc2n3c(C)nnc3[CH](CC(=O)NCC45CC6CC(CC(C6)C4)C5)N[CH](c7ccc(Cl)cc7)c2c1C
CACTVS 3.385Cc1sc2n3c(C)nnc3[C@H](CC(=O)NCC45CC6CC(CC(C6)C4)C5)N[C@H](c7ccc(Cl)cc7)c2c1C
Name:~{N}-(1-adamantylmethyl)-2-[(7~{R},9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,10,12-tetraen-9-yl]ethanamide
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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