BioLiP

PDB

BioLiP

PDB CCD ID:

MS1

Number of entries in BioLiP:

Chemical formula:

C32 H34 N9 O15 P

InChI:

InChI=1S/C32H34N9O15P/c33-27(47)24-19(41(13-35-24)30-26(46)25(45)20(56-30)12-55-57(52,53)54)8-9-21(42)40(11-15-3-6-17-23(36-15)29(49)39-32(34)38-17)16-4-1-14(2-5-16)28(48)37-18(31(50)51)7-10-22(43)44/h1-6,8-9,13,18,20,25-26,30,45-46H,7,10-12H2,(H2,33,47)(H,37,48)(H,43,44)(H,50,51)(H2,52,53,54)(H3,34,38,39,49)/b9-8+/t18-,20+,25+,26+,30+/m0/s1

InChIKey:

XRZABKCMPVBQFX-UGTLBTQMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)N(Cc2ccc3c(n2)C(=O)NC(=N3)N)C(=O)\C=C\c4c(ncn4[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(O)O)O)O)C(=O)N
CACTVS 3.341	NC(=O)c1ncn([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)c1/C=C/C(=O)N(Cc3ccc4N=C(N)NC(=O)c4n3)c5ccc(cc5)C(=O)N[C@@H](CCC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0	c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)N(Cc2ccc3c(n2)C(=O)NC(=N3)N)C(=O)C=Cc4c(ncn4C5C(C(C(O5)COP(=O)(O)O)O)O)C(=O)N
ACDLabs 10.04	O=C(O)C(NC(=O)c1ccc(cc1)N(C(=O)\C=C\c2c(ncn2C3OC(C(O)C3O)COP(=O)(O)O)C(=O)N)Cc5nc4c(N=C(N)NC4=O)cc5)CCC(=O)O
CACTVS 3.341	NC(=O)c1ncn([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)c1C=CC(=O)N(Cc3ccc4N=C(N)NC(=O)c4n3)c5ccc(cc5)C(=O)N[CH](CCC(O)=O)C(O)=O

Name:

2-[4-((2-AMINO-4-OXO-3,4-DIHYDRO-PYRIDO[3,2-D]PYRIMIDIN-6-YLMETHYL)-{3-[5-CARBAMOYL-3-(3,4- DIHYDROXY-5-PHOSPHONOOXYMETHYL-TETRAHYDRO-FURAN-2-YL)-3H-IMIDAZOL-4-YL]-ACRYLOYL}-AMINO)-BENZOYLAMINO]- PENTANEDIOIC ACID;
BETA-DADF;
MSA;
MULTISUBSTRATE ADDUCT INHIBITOR

DrugBank:

DB04057

ZINC:

ZINC000098209190