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BioLiP

PDB CCD ID: E7H
Number of entries in BioLiP: 1
Chemical formula: C20 H24 N4 O2
InChI: InChI=1S/C20H24N4O2/c21-17(25)16-5-13-14(23-16)2-1-3-15(13)24-18(26)19-6-11-4-12(7-19)9-20(22,8-11)10-19/h1-3,5,11-12,23H,4,6-10,22H2,(H2,21,25)(H,24,26)/t11-,12+,19+,20-
InChIKey: WGKDLQGKGXBCBV-SRRICDNISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc2c(cc([nH]2)C(=O)N)c(c1)NC(=O)C34C[C@H]5C[C@@H](C3)CC(C5)(C4)N
OpenEye OEToolkits 2.0.6c1cc2c(cc([nH]2)C(=O)N)c(c1)NC(=O)C34CC5CC(C3)CC(C5)(C4)N
CACTVS 3.385NC(=O)c1[nH]c2cccc(NC(=O)C34C[CH]5C[CH](CC(N)(C5)C3)C4)c2c1
CACTVS 3.385NC(=O)c1[nH]c2cccc(NC(=O)C34C[C@@H]5C[C@@H](CC(N)(C5)C3)C4)c2c1
Name:4-[[(5~{S},7~{R})-3-azanyl-1-adamantyl]carbonylamino]-1~{H}-indole-2-carboxamide
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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