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BioLiP

PDB CCD ID: A1LW5
Number of entries in BioLiP: 1
Chemical formula: C18 H17 Cl N2 O3
InChI: InChI=1S/C18H17ClN2O3/c1-2-21-8-12(19)13-11(5-6-20-18(13)21)17(24)14-15(22)9-3-4-10(7-9)16(14)23/h5-6,8-10,22H,2-4,7H2,1H3/t9-,10+/m1/s1
InChIKey: KMKACZIOFPMKQH-ZJUUUORDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCn1cc(c2c1nccc2C(=O)C3=C([C@@H]4CC[C@@H](C4)C3=O)O)Cl
CACTVS 3.385CCn1cc(Cl)c2c(ccnc12)C(=O)C3=C(O)[CH]4CC[CH](C4)C3=O
OpenEye OEToolkits 2.0.7CCn1cc(c2c1nccc2C(=O)C3=C(C4CCC(C4)C3=O)O)Cl
CACTVS 3.385CCn1cc(Cl)c2c(ccnc12)C(=O)C3=C(O)[C@@H]4CC[C@@H](C4)C3=O
Name:(1~{S},5~{R})-3-(3-chloranyl-1-ethyl-pyrrolo[2,3-b]pyridin-4-yl)carbonyl-4-oxidanyl-bicyclo[3.2.1]oct-3-en-2-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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