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BioLiP

PDB CCD ID: 7HT
Number of entries in BioLiP: 1
Chemical formula: C28 H37 N6 O
InChI: InChI=1S/C28H36N6O/c1-20-12-31-33(15-20)17-24-13-29-21(2)16-32(24)18-27(35)34-19-28(3,4)25-14-30-23(11-26(25)34)10-22-8-6-5-7-9-22/h5-9,11-12,14-15,21,24,29H,10,13,16-19H2,1-4H3/p+1/t21-,24-/m1/s1
InChIKey: CLHWAAAYYHMVJX-ZJSXRUAMSA-O
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccccc4)cc23)[CH](C[NH2+]1)Cn5cc(C)cn5
CACTVS 3.385C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccccc4)cc23)[C@H](C[NH2+]1)Cn5cc(C)cn5
OpenEye OEToolkits 2.0.6Cc1cnn(c1)CC2C[NH2+]C(CN2CC(=O)N3CC(c4c3cc(nc4)Cc5ccccc5)(C)C)C
OpenEye OEToolkits 2.0.6Cc1cnn(c1)C[C@H]2C[NH2+][C@@H](CN2CC(=O)N3CC(c4c3cc(nc4)Cc5ccccc5)(C)C)C
Name:1-[3,3-dimethyl-6-(phenylmethyl)-2~{H}-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2~{R},5~{R})-5-methyl-2-[(4-methylpyrazol-1-yl)methyl]piperazin-4-ium-1-yl]ethanone
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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