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BioLiP

PDB CCD ID: RGM
Number of entries in BioLiP: 1
Chemical formula: C14 H17 N3 O2
InChI: InChI=1S/C14H17N3O2/c1-8(18)17-6-9-3-12-10-4-15-5-11(10)13(19)14(9,7-17)16(12)2/h4-5,9,12,15H,3,6-7H2,1-2H3/t9-,12-,14+/m0/s1
InChIKey: CPZLROCUKBXZER-DUFXMDAXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=O)N1CC2CC3c4c[nH]cc4C(=O)C2(C1)N3C
CACTVS 3.385CN1[CH]2C[CH]3CN(C[C]13C(=O)c4c[nH]cc24)C(C)=O
CACTVS 3.385CN1[C@H]2C[C@H]3CN(C[C@@]13C(=O)c4c[nH]cc24)C(C)=O
OpenEye OEToolkits 2.0.6CC(=O)N1C[C@@H]2C[C@H]3c4c[nH]cc4C(=O)[C@]2(C1)N3C
ACDLabs 12.01C1(=O)C43C(CC(c2cncc12)N3C)CN(C(C)=O)C4
Name:(3aS,8S,9aS)-2-acetyl-10-methyl-2,3,6,8,9,9a-hexahydro-3a,8-epiminocyclohepta[1,2-c:4,5-c']dipyrrol-4(1H)-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).
  • 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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