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BioLiP

PDB CCD ID: RKJ
Number of entries in BioLiP: 2
Chemical formula: C14 H21 N3 O2
InChI: InChI=1S/C14H21N3O2/c1-4-17-6-9-5-10-12-11(8(2)15-19-12)13(18)14(9,7-17)16(10)3/h9-10,13,18H,4-7H2,1-3H3/t9-,10-,13+,14+/m0/s1
InChIKey: BZPBUUKNGNRKPU-DUBDDPSESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCN1C[C@@H]2C[C@H]3c4c(c(no4)C)[C@H]([C@]2(C1)N3C)O
CACTVS 3.385CCN1C[CH]2C[CH]3N(C)[C]2(C1)[CH](O)c4c(C)noc34
CACTVS 3.385CCN1C[C@@H]2C[C@@H]3N(C)[C@@]2(C1)[C@H](O)c4c(C)noc34
OpenEye OEToolkits 2.0.6CCN1CC2CC3c4c(c(no4)C)C(C2(C1)N3C)O
ACDLabs 12.01N1(C3c4onc(C)c4C(C12C(CN(C2)CC)C3)O)C
Name:(4R,4aS,7aS,9S)-6-ethyl-3,10-dimethyl-5,6,7,7a,8,9-hexahydro-4H-4a,9-epiminopyrrolo[3',4':5,6]cyclohepta[1,2-d][1,2]oxazol-4-ol
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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