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BioLiP

PDB CCD ID: NCX
Number of entries in BioLiP: 0
Chemical formula: C14 H16 N3 O9 P
InChI: InChI=1S/C14H16N3O9P/c15-14(19)9-5-16(10-2-1-7(17(20)21)3-8(9)10)13-4-11(18)12(26-13)6-25-27(22,23)24/h1-3,5,11-13,18H,4,6H2,(H2,15,19)(H2,22,23,24)/t11-,12+,13+/m0/s1
InChIKey: AWLFWQPJPLUSDJ-YNEHKIRRSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04[O-][N+](=O)c2cc1c(cn(c1cc2)C3OC(C(O)C3)COP(=O)(O)O)C(=O)N
CACTVS 3.341NC(=O)c1cn([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)c3ccc(cc13)[N+]([O-])=O
CACTVS 3.341NC(=O)c1cn([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)c3ccc(cc13)[N+]([O-])=O
OpenEye OEToolkits 1.5.0c1cc2c(cc1[N+](=O)[O-])c(cn2[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)C(=O)N
OpenEye OEToolkits 1.5.0c1cc2c(cc1[N+](=O)[O-])c(cn2C3CC(C(O3)COP(=O)(O)O)O)C(=O)N
Name:1-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-5-NITRO-1H-INDOLE-3-CARBOXAMIDE
ZINC: ZINC000058649829
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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