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BioLiP

PDB CCD ID: 3BI
Number of entries in BioLiP: 1
Chemical formula: C25 H31 N8 O9 P
InChI: InChI=1S/C25H31N8O9P/c1-33(11-15-10-28-21-19(29-15)20(26)31-25(27)32-21)16-5-2-13(3-6-16)22(36)30-17(24(39)40)8-9-43(41,42)12-14(23(37)38)4-7-18(34)35/h2-3,5-6,10,14,17H,4,7-9,11-12H2,1H3,(H,30,36)(H,34,35)(H,37,38)(H,39,40)(H,41,42)(H4,26,27,28,31,32)/t14-,17-/m1/s1
InChIKey: BHCAHIKEPKIXJL-RHSMWYFYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)NC(CCP(=O)(CC(CCC(=O)O)C(=O)O)O)C(=O)O
ACDLabs 10.04O=C(O)C(CCC(=O)O)CP(=O)(O)CCC(C(=O)O)NC(=O)c1ccc(cc1)N(C)Cc2nc3c(nc2)nc(nc3N)N
OpenEye OEToolkits 1.5.0C[N@](Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@H](CC[P@](=O)(C[C@@H](CCC(=O)O)C(=O)O)O)C(=O)O
CACTVS 3.341CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@H](CC[P@](O)(=O)C[C@@H](CCC(O)=O)C(O)=O)C(O)=O
CACTVS 3.341CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[CH](CC[P](O)(=O)C[CH](CCC(O)=O)C(O)=O)C(O)=O
Name:(2S)-2-{[(R)-[(3R)-3-carboxy-3-{[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)carbonyl]amino}propyl](hydroxy)phosphoryl]methyl}pentanedioic acid
ZINC: ZINC000024964083
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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