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BioLiP

PDB CCD ID: TX6
Number of entries in BioLiP: 1
Chemical formula: C17 H21 N3 O2
InChI: InChI=1S/C17H21N3O2/c1-9-13-6-5-12-15(19-10(2)20-16(12)22-4)17(13,3)7-11(8-18)14(9)21/h9,13,21H,5-7H2,1-4H3/t9-,13-,17-/m0/s1
InChIKey: LBBXSDQROZEAQX-YHYSRRTLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1nc(C)nc2c1CC[CH]3[CH](C)C(=C(C[C]23C)C#N)O
CACTVS 3.385COc1nc(C)nc2c1CC[C@H]3[C@H](C)C(=C(C[C@]23C)C#N)O
OpenEye OEToolkits 1.9.2Cc1nc2c(c(n1)OC)CC[C@@H]3[C@@]2(CC(=C([C@H]3C)O)C#N)C
OpenEye OEToolkits 1.9.2Cc1nc2c(c(n1)OC)CCC3C2(CC(=C(C3C)O)C#N)C
ACDLabs 12.01N#CC1=C(C(C3C(C1)(C)c2nc(C)nc(c2CC3)OC)C)O
Name:(6aS,7S,10aS)-8-hydroxy-4-methoxy-2,7,10a-trimethyl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile
ZINC: ZINC000584905763
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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