Chemical Components in the PDB

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0ZE : Summary

Code

0ZE

One-letter code

X

Molecule name

[[[(4S,5S)-4-[[(3S,6S,8aR)-6-azanyl-5-oxo-6-(phenylmethyl)-1,2,3,7,8,8a-hexahydroindolizin-3-yl]carbonylamino]-5-(1,3-b enzothiazol-2-yl)-5-hydroxy-pentyl]amino]-azanyl-methylidene]azanium

Systematic names

ProgramVersionName
ACDLabs 12.01 amino{[(4S,5S)-4-({[(3S,6S,8aR)-6-amino-6-benzyl-5-oxooctahydroindolizin-3-yl]carbonyl}amino)-5-(1,3-benzothiazol-2-yl)-5-hydroxypentyl]amino}methaniminium (non-preferred name)
OpenEye OEToolkits 1.7.0 [[[(4S,5S)-4-[[(3S,6S,8aR)-6-azanyl-5-oxo-6-(phenylmethyl)-1,2,3,7,8,8a-hexahydroindolizin-3-yl]carbonylamino]-5-(1,3-benzothiazol-2-yl)-5-hydroxy-pentyl]amino]-azanyl-methylidene]azanium

Formula

C29 H38 N7 O3 S

Formal charge

1

Molecular weight

564.722 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C4N1C(CCC1C(=O)NC(CCCNC(=[NH2+])\N)C(O)c2nc3ccccc3s2)CCC4(N)Cc5ccccc5
SMILES CACTVS 3.370 NC(=[NH2+])NCCC[CH](NC(=O)[CH]1CC[CH]2CC[C](N)(Cc3ccccc3)C(=O)N12)[CH](O)c4sc5ccccc5n4
SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)CC2(CCC3CCC(N3C2=O)C(=O)NC(CCCNC(=[NH2+])N)C(c4nc5ccccc5s4)O)N
Canonical SMILES CACTVS 3.370 NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CC[C@@H]2CC[C@](N)(Cc3ccccc3)C(=O)N12)[C@H](O)c4sc5ccccc5n4
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)C[C@]2(CC[C@H]3CC[C@H](N3C2=O)C(=O)N[C@@H](CCCNC(=[NH2+])N)[C@@H](c4nc5ccccc5s4)O)N

IUPAC InChI

InChI=1S/C29H37N7O3S/c30-28(31)33-16-6-10-21(24(37)26-35-20-9-4-5-11-23(20)40-26)34-25(38)22-13-12-19-14-15-29(32,27(39)36(19)22)17-18-7-2-1-3-8-18/h1-5,7-9,11,19,21-22,24,37H,6,10,12-17,32H2,(H,34,38)(H4,30,31,33)/p+1/t19-,21+,22+,24+,29+/m1/s1

IUPAC InChI key

DKILHAQNHIMEGI-ICSWELKVSA-O
0ZE

wwPDB Information

Atom count

78 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-08-05

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned