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BioLiP

PDB CCD ID: A1AOA
Number of entries in BioLiP: 1
Chemical formula: C24 H30 N4 O3 S
InChI: InChI=1S/C24H30N4O3S/c1-14(2)23(17-7-6-16-5-4-10-32(30,31)21(16)11-17)27-24-22-19(25-13-26-24)12-18-8-9-20(22)28(18)15(3)29/h6-7,11,13-14,18,20,23H,4-5,8-10,12H2,1-3H3,(H,25,26,27)/t18-,20+,23-/m0/s1
InChIKey: YQVZACVGLGJOQE-NOXFTYBFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4c(ncn3)C[C@H]5CC[C@@H]4N5C(=O)C
CACTVS 3.385CC(C)[C@H](Nc1ncnc2C[C@H]3CC[C@H](N3C(C)=O)c12)c4ccc5CCC[S](=O)(=O)c5c4
ACDLabs 12.01CC(=O)N1C2CCC1Cc1ncnc(NC(c3ccc4CCCS(=O)(=O)c4c3)C(C)C)c21
OpenEye OEToolkits 2.0.7CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4c(ncn3)CC5CCC4N5C(=O)C
CACTVS 3.385CC(C)[CH](Nc1ncnc2C[CH]3CC[CH](N3C(C)=O)c12)c4ccc5CCC[S](=O)(=O)c5c4
Name:7-[(1S)-1-{[(5R,8S)-10-acetyl-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[d]pyrimidin-4-yl]amino}-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione
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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