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BioLiP Library

PDB CCD ID: A1AK4
Number of entries in BioLiP: 1
Chemical formula: C27 H29 N5 O3 S
InChI: InChI=1S/C27H29N5O3S/c1-16(2)24(19-10-9-17-8-5-11-36(34,35)23(17)13-19)32-26-21-14-22(31-25(21)29-15-30-26)18-6-4-7-20(12-18)27(33)28-3/h4,6-7,9-10,12-16,24H,5,8,11H2,1-3H3,(H,28,33)(H2,29,30,31,32)/t24-/m0/s1
InChIKey: BPNVAIFYCKUWBG-DEOSSOPVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5cccc(c5)C(=O)NC
CACTVS 3.385CNC(=O)c1cccc(c1)c2[nH]c3ncnc(N[CH](C(C)C)c4ccc5CCC[S](=O)(=O)c5c4)c3c2
ACDLabs 12.01CNC(=O)c1cccc(c1)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C
OpenEye OEToolkits 2.0.7CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5cccc(c5)C(=O)NC
CACTVS 3.385CNC(=O)c1cccc(c1)c2[nH]c3ncnc(N[C@@H](C(C)C)c4ccc5CCC[S](=O)(=O)c5c4)c3c2
Name:(3M)-3-(4-{[(1S)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-N-methylbenzamide
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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