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BioLiP

PDB CCD ID: OZ4
Number of entries in BioLiP: 1
Chemical formula: C27 H33 N3 O2
InChI: InChI=1S/C27H33N3O2/c1-15-9-11-30-14-26-12-18-16-6-7-19-17(8-10-24(2,3)32-19)21(16)28-22(18)25(4,5)20(26)13-27(15,30)23(31)29-26/h6-8,10,15,20,28H,9,11-14H2,1-5H3,(H,29,31)/t15-,20-,26+,27+/m0/s1
InChIKey: NZXZONUAPKPCQR-CVXXBLRVSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C421C(C)CCN1CC3(NC2=O)Cc5c(C(C3C4)(C)C)nc6c5ccc7OC(C=Cc67)(C)C
OpenEye OEToolkits 2.0.7C[C@H]1CCN2[C@]13C[C@@H]4[C@](C2)(Cc5c6ccc7c(c6[nH]c5C4(C)C)C=CC(O7)(C)C)NC3=O
CACTVS 3.385C[C@H]1CCN2C[C@]34Cc5c([nH]c6c5ccc7OC(C)(C)C=Cc67)C(C)(C)[C@@H]3C[C@]12C(=O)N4
OpenEye OEToolkits 2.0.7CC1CCN2C13CC4C(c5c(c6ccc7c(c6[nH]5)C=CC(O7)(C)C)CC4(C2)NC3=O)(C)C
CACTVS 3.385C[CH]1CCN2C[C]34Cc5c([nH]c6c5ccc7OC(C)(C)C=Cc67)C(C)(C)[CH]3C[C]12C(=O)N4
Name:(7aS,12S,12aR,13aS)-3,3,12,14,14-pentamethyl-3,7,11,12,13,13a,14,15-octahydro-8H,10H-7a,12a-(epiminomethano)indolizino[6,7-h]pyrano[3,2-a]carbazol-16-one
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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