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BioLiP

PDB CCD ID: 10F
Number of entries in BioLiP: 1
Chemical formula: C20 H29 N7 O7
InChI: InChI=1S/C20H29N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,11,13,15-16,18,20,22-23,25-26,32H,5-8,21H2,(H,24,31)(H,29,30)(H,33,34)/t11-,13+,15+,16-,18-,20+/m0/s1
InChIKey: VSNRWTPIADGZQS-GVIHMSOPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)N(CC2CNC3C(N2)C(NC(N3)N)O)C=O
ACDLabs 10.04O=C(O)C(NC(=O)c1ccc(cc1)N(C=O)CC2NC3C(NC2)NC(N)NC3O)CCC(=O)O
CACTVS 3.341N[C@H]1N[C@@H](O)[C@@H]2N[C@@H](CN[C@H]2N1)CN(C=O)c3ccc(cc3)C(=O)N[C@H](CCC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)N[C@H](CCC(=O)O)C(=O)O)N(C[C@@H]2CN[C@@H]3[C@@H](N2)[C@@H](N[C@@H](N3)N)O)C=O
CACTVS 3.341N[CH]1N[CH](O)[CH]2N[CH](CN[CH]2N1)CN(C=O)c3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O
Name:N-({4-[{[(2R,4S,4aR,6S,8aS)-2-amino-4-hydroxydecahydropteridin-6-yl]methyl}(formyl)amino]phenyl}carbonyl)-D-glutamic acid
ZINC: ZINC000058632905
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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