Chemical Components in the PDB

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H4Z : Summary

Code

H4Z

One-letter code

X

Molecule name

5-(4-{[1-(2-AMINO-5-FORMYL-7-METHYL-4-OXO-3,4,5,6,7,8-HEXAHYDROPTERIDIN-6-YL)ETHYL]AMINO}PHENYL)-5-DEOXY-1-O-{5-O-[(1,3-DICARBOXYPROPOXY)(HYDROXY)PHOSPHORYL]PENTOFURANOSYL}PENTITOL

Systematic names

ProgramVersionName
ACDLabs 10.04 1-[4-({(1R)-1-[(6S,7S)-2-amino-5-formyl-7-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]ethyl}amino)phenyl]-1-deoxy-5-O-{5-O-[(1,3-dicarboxypropoxy)(hydroxy)phosphoryl]pentofuranosyl}pentitol
OpenEye OEToolkits 1.5.0 (2S)-2-[[(2S,3S,4R,5S)-5-[(2S,3R,4R)-5-[4-[[(1R)-1-[(6S)-2-amino-5-methanoyl-7-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]ethyl]amino]phenyl]-2,3,4-trihydroxy-pentoxy]-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxypentanedioic acid

Formula

C31 H45 N6 O17 P

Formal charge

0

Molecular weight

804.693 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2NC(=NC=1NC(C)C(N(C=O)C=12)C(Nc3ccc(cc3)CC(O)C(O)C(O)COC4OC(C(O)C4O)COP(=O)(OC(C(=O)O)CCC(=O)O)O)C)N
SMILES CACTVS 3.341 C[CH](Nc1ccc(CC(O)C(O)C(O)COC2OC(CO[P](O)(=O)OC(CCC(O)=O)C(O)=O)C(O)C2O)cc1)[CH]3[CH](C)NC4=C(N3C=O)C(=O)NC(=N4)N
SMILES OpenEye OEToolkits 1.5.0 CC1C(N(C2=C(N1)N=C(NC2=O)N)C=O)C(C)Nc3ccc(cc3)CC(C(C(COC4C(C(C(O4)COP(=O)(O)OC(CCC(=O)O)C(=O)O)O)O)O)O)O
Canonical SMILES CACTVS 3.341 C[C@@H](Nc1ccc(CC(O)C(O)C(O)COC2OC(CO[P](O)(=O)OC(CCC(O)=O)C(O)=O)C(O)C2O)cc1)[C@H]3[C@H](C)NC4=C(N3C=O)C(=O)NC(=N4)N
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1[C@@H](N(C2=C(N1)N=C(NC2=O)N)C=O)[C@@H](C)Nc3ccc(cc3)C[C@H]([C@H]([C@H](CO[C@@H]4[C@@H]([C@@H]([C@@H](O4)CO[P@@](=O)(O)O[C@@H](CCC(=O)O)C(=O)O)O)O)O)O)O

IUPAC InChI

InChI=1S/C31H45N6O17P/c1-13(22-14(2)34-27-23(37(22)12-38)28(46)36-31(32)35-27)33-16-5-3-15(4-6-16)9-17(39)24(43)18(40)10-51-30-26(45)25(44)20(53-30)11-52-55(49,50)54-19(29(47)48)7-8-21(41)42/h3-6,12-14,17-20,22,24-26,30,33,39-40,43-45H,7-11H2,1-2H3,(H,41,42)(H,47,48)(H,49,50)(H4,32,34,35,36,46)/t13-,14?,17?,18?,19?,20?,22+,24?,25?,26?,30?/m1/s1

IUPAC InChI key

RMPHWTMYCVTPKB-BKULHTCLSA-N
H4Z

wwPDB Information

Atom count

100 (55 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-02-10

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned