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BioLiP

PDB CCD ID: DWS
Number of entries in BioLiP: 3
Chemical formula: C27 H24 N4 O3
InChI: InChI=1S/C27H24N4O3/c1-16-22-11-10-18-15-29-26(30-21-8-3-2-4-9-21)31-24(18)27(22,13-19(14-28)23(16)32)20-7-5-6-17(12-20)25(33)34/h2-9,12,15-16,19,22H,10-11,13H2,1H3,(H,33,34)(H,29,30,31)/t16-,19-,22-,27+/m0/s1
InChIKey: MJZJSVVSZUVNQP-RIMKCHMMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H]1[C@@H]2CCc3cnc(Nc4ccccc4)nc3[C@]2(C[C@@H](C#N)C1=O)c5cccc(c5)C(O)=O
OpenEye OEToolkits 2.0.6CC1C2CCc3cnc(nc3C2(CC(C1=O)C#N)c4cccc(c4)C(=O)O)Nc5ccccc5
ACDLabs 12.01c1c(cc(cc1)C45c2c(cnc(n2)Nc3ccccc3)CCC4C(C(C(C5)C#N)=O)C)C(=O)O
OpenEye OEToolkits 2.0.6C[C@H]1[C@@H]2CCc3cnc(nc3[C@]2(C[C@H](C1=O)C#N)c4cccc(c4)C(=O)O)Nc5ccccc5
CACTVS 3.385C[CH]1[CH]2CCc3cnc(Nc4ccccc4)nc3[C]2(C[CH](C#N)C1=O)c5cccc(c5)C(O)=O
Name:3-[(6aS,7S,9S,10aS)-9-cyano-7-methyl-8-oxo-2-(phenylamino)-6,6a,7,8,9,10-hexahydrobenzo[h]quinazolin-10a(5H)-yl]benzoic acid
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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