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BioLiP

PDB CCD ID: 9T6
Number of entries in BioLiP: 9
Chemical formula: C18 H22 N4 O2
InChI: InChI=1S/C18H22N4O2/c19-16(23)13-8-21-17-12(1-2-20-17)15(13)22-14-10-3-9-4-11(14)7-18(24,5-9)6-10/h1-2,8-11,14,24H,3-7H2,(H2,19,23)(H2,20,21,22)/t9-,10-,11+,14-,18-
InChIKey: DREIJXJRTLTGJC-ZKVNVPQCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1c[nH]c2c1c(c(cn2)C(=O)N)NC3C4CC5CC3CC(C5)(C4)O
CACTVS 3.385NC(=O)c1cnc2[nH]ccc2c1N[CH]3[CH]4CC5C[CH]3CC(O)(C5)C4
OpenEye OEToolkits 2.0.6c1c[nH]c2c1c(c(cn2)C(=O)N)NC3[C@@H]4CC5C[C@H]3CC(C4)(C5)O
CACTVS 3.385NC(=O)c1cnc2[nH]ccc2c1N[C@@H]3[C@@H]4CC5C[C@H]3CC(O)(C5)C4
Name:4-[[(1S,3R)-5-oxidanyl-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
ZINC: ZINC000146784326
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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