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BioLiP

PDB CCD ID: NHR
Number of entries in BioLiP: 2
Chemical formula: C23 H22 N4 O8
InChI: InChI=1S/C23H22N4O8/c24-23-26-16-6-1-11(10-15(16)20(31)27-23)9-14(21(32)33)12-2-4-13(5-3-12)19(30)25-17(22(34)35)7-8-18(28)29/h1-6,10,14,17H,7-9H2,(H,25,30)(H,28,29)(H,32,33)(H,34,35)(H3,24,26,27,31)/t14-,17+/m1/s1
InChIKey: DAOQLLQRJAXMGY-PBHICJAKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Nc1nc(O)c2cc(C[CH](C(O)=O)c3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)ccc2n1
OpenEye OEToolkits 1.5.0c1cc(ccc1[C@@H](Cc2ccc3c(c2)c(nc(n3)N)O)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
OpenEye OEToolkits 1.5.0c1cc(ccc1C(Cc2ccc3c(c2)c(nc(n3)N)O)C(=O)O)C(=O)NC(CCC(=O)O)C(=O)O
ACDLabs 10.04O=C(O)C(NC(=O)c1ccc(cc1)C(C(=O)O)Cc3cc2c(nc(nc2O)N)cc3)CCC(=O)O
CACTVS 3.341Nc1nc(O)c2cc(C[C@@H](C(O)=O)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)ccc2n1
Name:2-{4-[2-(2-AMINO-4-HYDROXY-QUINAZOLIN-6-YL)-1-CARBOXY-ETHYL]-BENZOYLAMINO}-PENTANEDIOIC ACID;
(10R)-10-FORMYL-5,8,10-TRIDEAZAFOLIC ACID
DrugBank: DB04264
ZINC: ZINC000003870535
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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