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- ChemComp-COP: N-(4-CARBOXY-4-{4-[(2,4-DIAMINO-PTERIDIN-6-YLMETHYL)-AMINO]-BENZO... -

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Basic information

EntryDatabase: PDB chemical components / ID: COP
NameName: N-(4-carboxy-4-{4-[(2,4-diamino-pteridin-6-ylmethyl)-amino]-benzoylamino}-butyl)-phthalamic acid
Synonyms: PT523

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Chemical information

Composition
Formula: C27H27N9O6 / Number of atoms: 69 / Formula weight: 573.56 / Formal charge: 0
Others

1ohj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: COP / Model coordinates PDB-ID: 1OHJ
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / ChEMBL / DrugBank / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C(O)c1ccccc1C(=O)NCCCC(C(=O)O)NC(=O)c2ccc(cc2)NCc3nc4c(nc3)nc(nc4N)N
CACTVS 3.341Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)N[CH](CCCNC(=O)c4ccccc4C(O)=O)C(O)=O)cnc2n1
OpenEye OEToolkits 1.5.0c1ccc(c(c1)C(=O)NCCCC(C(=O)O)NC(=O)c2ccc(cc2)NCc3cnc4c(n3)c(nc(n4)N)N)C(=O)O

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SMILES CANONICAL

CACTVS 3.341Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCCNC(=O)c4ccccc4C(O)=O)C(O)=O)cnc2n1
OpenEye OEToolkits 1.5.0c1ccc(c(c1)C(=O)NCCC[C@@H](C(=O)O)NC(=O)c2ccc(cc2)NCc3cnc4c(n3)c(nc(n4)N)N)C(=O)O

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InChI

InChI 1.03InChI=1S/C27H27N9O6/c28-21-20-22(36-27(29)35-21)32-13-16(33-20)12-31-15-9-7-14(8-10-15)23(37)34-19(26(41)42)6-3-11-30-24(38)17-4-1-2-5-18(17)25(39)40/h1-2,4-5,7-10,13,19,31H,3,6,11-12H2,(H,30,38)(H,34,37)(H,39,40)(H,41,42)(H4,28,29,32,35,36)/t19-/m0/s1

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InChIKey

InChI 1.03NYQPLPNEESYGNO-IBGZPJMESA-N

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SYSTEMATIC NAME

ACDLabs 10.042-{[(4S)-4-carboxy-4-{[(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}phenyl)carbonyl]amino}butyl]carbamoyl}benzoic acid
OpenEye OEToolkits 1.5.02-[[(4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]carbonylamino]-5-hydroxy-5-oxo-pentyl]carbamoyl]benzoic acid

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PDB entries

Showing all 3 items

PDB-1ohj:
HUMAN DIHYDROFOLATE REDUCTASE, MONOCLINIC (P21) CRYSTAL FORM

PDB-1ohk:
HUMAN DIHYDROFOLATE REDUCTASE, ORTHORHOMBIC (P21 21 21) CRYSTAL FORM

PDB-9jrl:
outward-open hSLC19A1 + PT523

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