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BioLiP

PDB CCD ID: A4E
Number of entries in BioLiP: 2
Chemical formula: C30 H43 F N5 O3
InChI: InChI=1S/C30H42FN5O3/c1-20-14-35(25(13-32-20)15-34-9-10-39-18-21(34)2)16-28(38)36-19-30(3,4)29-27(36)12-23(26(17-37)33-29)11-22-5-7-24(31)8-6-22/h5-8,12,20-21,25,32,37H,9-11,13-19H2,1-4H3/p+1/t20-,21-,25-/m1/s1
InChIKey: YCXOHEXZVKOGEV-DNRQZRRGSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1CN(C(C[NH2+]1)CN2CCOCC2C)CC(=O)N3CC(c4c3cc(c(n4)CO)Cc5ccc(cc5)F)(C)C
OpenEye OEToolkits 2.0.6C[C@@H]1CN([C@H](C[NH2+]1)CN2CCOC[C@H]2C)CC(=O)N3CC(c4c3cc(c(n4)CO)Cc5ccc(cc5)F)(C)C
CACTVS 3.385C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nc(CO)c(Cc4ccc(F)cc4)cc23)[C@H](C[NH2+]1)CN5CCOC[C@H]5C
CACTVS 3.385C[CH]1CN(CC(=O)N2CC(C)(C)c3nc(CO)c(Cc4ccc(F)cc4)cc23)[CH](C[NH2+]1)CN5CCOC[CH]5C
Name:1-[6-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{R},5~{R})-5-methyl-2-[[(3~{R})-3-methylmorpholin-4-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)(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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