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3BI : Summary

Code

3BI

One-letter code

X

Molecule 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

Systematic names

ProgramVersionName
ACDLabs 10.04 (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
OpenEye OEToolkits 1.5.0 (2S)-2-[[[(3R)-3-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]phenyl]carbonylamino]-4-hydroxy-4-oxo-butyl]-hydroxy-phosphoryl]methyl]pentanedioic acid

Formula

C25 H31 N8 O9 P

Formal charge

0

Molecular weight

618.536 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(CCC(=O)O)CP(=O)(O)CCC(C(=O)O)NC(=O)c1ccc(cc1)N(C)Cc2nc3c(nc2)nc(nc3N)N
SMILES CACTVS 3.341 CN(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
SMILES OpenEye OEToolkits 1.5.0 CN(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
Canonical SMILES CACTVS 3.341 CN(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
Canonical SMILES OpenEye OEToolkits 1.5.0 C[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

IUPAC 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

IUPAC InChI key

BHCAHIKEPKIXJL-RHSMWYFYSA-N
3BI

wwPDB Information

Atom count

74 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-11-30

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned