Chemical Components in the PDB

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O7J : Summary

Code

O7J

One-letter code

X

Molecule name

N-[(1S)-1-carboxy-3-{[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino}propyl]-L-glutamic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(1S)-1-carboxy-3-{[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino}propyl]-L-glutamic acid
OpenEye OEToolkits 2.0.7 (2~{S})-2-[[(2~{S})-4-[[(2~{S})-3-(1~{H}-imidazol-5-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]pentanedioic acid

Formula

C15 H22 N4 O8

Formal charge

0

Molecular weight

386.357 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC(C(CCNC(C(O)=O)Cc1cncn1)NC(CCC(O)=O)C(O)=O)=O
SMILES CACTVS 3.385 OC(=O)CC[CH](N[CH](CCN[CH](Cc1[nH]cnc1)C(O)=O)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 c1c([nH]cn1)CC(C(=O)O)NCCC(C(=O)O)NC(CCC(=O)O)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)CC[C@H](N[C@@H](CCN[C@@H](Cc1[nH]cnc1)C(O)=O)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c([nH]cn1)C[C@@H](C(=O)O)NCC[C@@H](C(=O)O)N[C@@H](CCC(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C15H22N4O8/c20-12(21)2-1-9(13(22)23)19-10(14(24)25)3-4-17-11(15(26)27)5-8-6-16-7-18-8/h6-7,9-11,17,19H,1-5H2,(H,16,18)(H,20,21)(H,22,23)(H,24,25)(H,26,27)/t9-,10-,11-/m0/s1

IUPAC InChI key

RLSXUJSGKUUKFH-DCAQKATOSA-N
O7J

wwPDB Information

Atom count

49 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-06-17

Last modified at

2019-10-25

Status

Released

Obsoleted

Not Assigned