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BioLiP Library

PDB CCD ID: 7H8
Number of entries in BioLiP: 1
Chemical formula: C28 H38 N5 O2
InChI: InChI=1S/C28H37N5O2/c1-20-16-32(23(15-29-20)17-31-11-7-10-25(31)34)18-26(35)33-19-28(2,3)27-24(33)13-22(14-30-27)12-21-8-5-4-6-9-21/h4-6,8-9,13-14,20,23,29H,7,10-12,15-19H2,1-3H3/p+1/t20-,23-/m1/s1
InChIKey: ALAFRPAHGDJVFE-NFBKMPQASA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1CN(C(C[NH2+]1)CN2CCCC2=O)CC(=O)N3CC(c4c3cc(cn4)Cc5ccccc5)(C)C
CACTVS 3.385C[CH]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4)cc23)[CH](C[NH2+]1)CN5CCCC5=O
OpenEye OEToolkits 2.0.6C[C@@H]1CN([C@H](C[NH2+]1)CN2CCCC2=O)CC(=O)N3CC(c4c3cc(cn4)Cc5ccccc5)(C)C
CACTVS 3.385C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4)cc23)[C@H](C[NH2+]1)CN5CCCC5=O
Name:1-[[(2~{R},5~{R})-1-[2-[3,3-dimethyl-6-(phenylmethyl)-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-oxidanylidene-ethyl]-5-methyl-piperazin-4-ium-2-yl]methyl]pyrrolidin-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)(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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