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BioLiP

PDB CCD ID: 40X
Number of entries in BioLiP: 1
Chemical formula: C23 H27 Cl N2 O3
InChI: InChI=1S/C23H27ClN2O3/c1-5-6-13-7-16-12(2)21-18(10-23(3,4)11-19(21)27)26(16)17-9-15(24)14(22(25)28)8-20(17)29-13/h8-9,13H,5-7,10-11H2,1-4H3,(H2,25,28)/t13-/m0/s1
InChIKey: TXWPKOAVOIYSHT-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCC[C@H]1Cc2c(c3c(n2-c4cc(c(cc4O1)C(=O)N)Cl)CC(CC3=O)(C)C)C
ACDLabs 12.01O=C(N)c3cc4OC(Cc1n(c2c(c1C)C(=O)CC(C2)(C)C)c4cc3Cl)CCC
CACTVS 3.385CCC[CH]1Cc2n(c3CC(C)(C)CC(=O)c3c2C)c4cc(Cl)c(cc4O1)C(N)=O
CACTVS 3.385CCC[C@H]1Cc2n(c3CC(C)(C)CC(=O)c3c2C)c4cc(Cl)c(cc4O1)C(N)=O
OpenEye OEToolkits 1.9.2CCCC1Cc2c(c3c(n2-c4cc(c(cc4O1)C(=O)N)Cl)CC(CC3=O)(C)C)C
Name:(6S)-2-chloro-8,11,11-trimethyl-9-oxo-6-propyl-6,7,9,10,11,12-hexahydroindolo[2,1-d][1,5]benzoxazepine-3-carboxamide
ZINC: ZINC000221484087
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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