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BioLiP

PDB CCD ID: N5G
Number of entries in BioLiP: 1
Chemical formula: C20 H38 N7 O10 P
InChI: InChI=1S/C20H38N7O10P/c21-20-25-16-15(18(31)26-20)27(9-37-38(34,35)36)12(8-23-16)7-22-11-3-1-10(2-4-11)17(30)24-13(19(32)33)5-6-14(28)29/h10-13,15-16,18,20,22-23,25-26,31H,1-9,21H2,(H,24,30)(H,28,29)(H,32,33)(H2,34,35,36)/t10-,11-,12-,13-,15-,16-,18+,20+/m0/s1
InChIKey: YEQBTMZGNSUQID-NLSVEUOSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1CC(CCC1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC[C@H]2CN[C@@H]3[C@H]([N@@]2COP(=O)(O)O)[C@H](N[C@@H](N3)N)O
ACDLabs 10.04O=C(O)C(NC(=O)C3CCC(NCC1N(C2C(NC1)NC(NC2O)N)COP(=O)(O)O)CC3)CCC(=O)O
OpenEye OEToolkits 1.5.0C1CC(CCC1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNC3C(N2COP(=O)(O)O)C(NC(N3)N)O
CACTVS 3.341N[CH]1N[CH](O)[CH]2[CH](NC[CH](CN[CH]3CC[CH](CC3)C(=O)N[CH](CCC(O)=O)C(O)=O)N2CO[P](O)(O)=O)N1
CACTVS 3.341N[C@H]1N[C@H](O)[C@@H]2[C@@H](NC[C@H](CN[C@@H]3CC[C@H](CC3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N2CO[P](O)(O)=O)N1
Name:N-({trans-4-[({(2R,4R,4aS,6S,8aS)-2-amino-4-hydroxy-5-[(phosphonooxy)methyl]decahydropteridin-6-yl}methyl)amino]cyclohexyl}carbonyl)-L-glutamic acid
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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