ChemComp-MS1: 2-[4-((2-AMINO-4-OXO-3,4-DIHYDRO-PYRIDO[3,2-D]PYRIMIDIN-6-YLMETHY...

Basic information

• Entry: Database: PDB chemical components / ID: MS1
• Name: 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; Synonyms: BETA-DADF; MSA; MULTISUBSTRATE ADDUCT INHIBITOR

Chemical information

Composition

Formula: C₃₂H₃₄N₉O₁₅P / Number of atoms: 91 / Formula weight: 815.637 / Formal charge: 0

Others

1oz0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MS1 / Model coordinates PDB-ID: 1OZ0

History

Create component	Apr 25, 2003
Modify descriptor	Jun 4, 2011
Modify synonyms	May 27, 2020

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Details

SMILES

• 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
• 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

SMILES CANONICAL

• 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)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

InChI

• InChI 1.03: 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

• InChI 1.03: XRZABKCMPVBQFX-UGTLBTQMSA-N

SYSTEMATIC NAME

• ACDLabs 10.04: N-{[4-([(2-amino-4-oxo-3,4-dihydropyrido[3,2-d]pyrimidin-6-yl)methyl]{(2E)-3-[4-carbamoyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazol-5-yl]prop-2-enoyl}amino)phenyl]carbonyl}-L-glutamic acid
• OpenEye OEToolkits 1.5.0: (2S)-2-[[4-[[(E)-3-[5-aminocarbonyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]prop-2-enoyl]-[(2-amino-4-oxo-3H-pyrido[5,6-d]pyrimidin-6-yl)methyl]amino]phenyl]carbonylamino]pentanedioic acid

PDB entries

Showing all 1 items

PDB-1oz0:
CRYSTAL STRUCTURE OF THE HOMODIMERIC BIFUNCTIONAL TRANSFORMYLASE AND CYCLOHYDROLASE ENZYME AVIAN ATIC IN COMPLEX WITH A MULTISUBSTRATE ADDUCT INHIBITOR BETA-DADF.