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BioLiP

PDB CCD ID: MB5
Number of entries in BioLiP: 7
Chemical formula: C21 H24 Cl N3 O
InChI: InChI=1S/C21H24ClN3O/c1-19(2)16-10-21-6-3-7-25(21)11-20(16,24-18(21)26)9-14-13-5-4-12(22)8-15(13)23-17(14)19/h4-5,8,16,23H,3,6-7,9-11H2,1-2H3,(H,24,26)/t16-,20+,21-/m0/s1
InChIKey: DXPVAKSJZFQGSS-DQLDELGASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1(C)[CH]2C[C]34CCCN3C[C]2(Cc5c6ccc(Cl)cc6[nH]c15)NC4=O
OpenEye OEToolkits 2.0.6CC1(c2c(c3ccc(cc3[nH]2)Cl)C[C@]45[C@H]1C[C@@]6(CCCN6C4)C(=O)N5)C
OpenEye OEToolkits 2.0.6CC1(c2c(c3ccc(cc3[nH]2)Cl)CC45C1CC6(CCCN6C4)C(=O)N5)C
CACTVS 3.385CC1(C)[C@@H]2C[C@]34CCCN3C[C@@]2(Cc5c6ccc(Cl)cc6[nH]c15)NC4=O
ACDLabs 12.01N2C(=O)C61CCCN1CC23C(C(c5c(C3)c4c(cc(cc4)Cl)n5)(C)C)C6
Name:(5aS,12aS,13aS)-9-chloro-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one;
malbrancheamide B
ChEMBL: CHEMBL461147
ZINC: ZINC000040860697
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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