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BioLiP

PDB CCD ID: HD1
Number of entries in BioLiP: 2
Chemical formula: C24 H36 N4 O2 S
InChI: InChI=1S/C24H36N4O2S/c1-3-10-31-23-19(4-5-20(25-23)28-8-6-27(2)7-9-28)22(29)26-21-17-11-16-12-18(21)15-24(30,13-16)14-17/h4-5,16-18,21,30H,3,6-15H2,1-2H3,(H,26,29)/t16-,17-,18+,21-,24-
InChIKey: HCCPSOBZLRHGQN-OREAVBJWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCSc1nc(ccc1C(=O)NC2[CH]3CC4C[CH]2CC(O)(C4)C3)N5CCN(C)CC5
OpenEye OEToolkits 1.9.2CCCSc1c(ccc(n1)N2CCN(CC2)C)C(=O)NC3[C@@H]4CC5C[C@H]3CC(C4)(C5)O
OpenEye OEToolkits 1.9.2CCCSc1c(ccc(n1)N2CCN(CC2)C)C(=O)NC3C4CC5CC3CC(C5)(C4)O
CACTVS 3.385CCCSc1nc(ccc1C(=O)NC2[C@H]3CC4C[C@@H]2CC(O)(C4)C3)N5CCN(C)CC5
ACDLabs 12.01O=C(NC3C2CC1CC3CC(O)(C1)C2)c4ccc(nc4SCCC)N5CCN(C)CC5
Name:6-(4-methylpiperazin-1-yl)-N-[(1R,3S)-5-oxidanyl-2-adamantyl]-2-propylsulfanyl-pyridine-3-carboxamide
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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