Chemical Components in the PDB

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0Z7 : Summary

Code

0Z7

One-letter code

X

Molecule name

N-acetyl-D-phenylalanyl-N-[(2S,3S)-6-carbamimidamido-1-chloro-2-hydroxyhexan-3-yl]-L-phenylalaninamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-acetyl-D-phenylalanyl-N-[(2S,3S)-6-carbamimidamido-1-chloro-2-hydroxyhexan-3-yl]-L-phenylalaninamide
OpenEye OEToolkits 1.7.6 [[[(4S,5S)-4-[[(2S)-2-[[(2R)-2-acetamido-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-6-chloranyl-5-oxidanyl-hexyl]amino]-azanyl-methylidene]azanium

Formula

C27 H38 Cl N6 O4

Formal charge

1

Molecular weight

546.081 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(C(C(NC(C(NC(C(NC(=O)C)Cc1ccccc1)=O)Cc2ccccc2)=O)CCCN\C(=N)N)O)Cl
SMILES CACTVS 3.385 CC(=O)N[CH](Cc1ccccc1)C(=O)N[CH](Cc2ccccc2)C(=O)N[CH](CCCNC(N)=[NH2+])[CH](O)CCl
SMILES OpenEye OEToolkits 1.7.6 CC(=O)NC(Cc1ccccc1)C(=O)NC(Cc2ccccc2)C(=O)NC(CCCNC(=[NH2+])N)C(CCl)O
Canonical SMILES CACTVS 3.385 CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=[NH2+])[C@H](O)CCl
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=[NH2+])N)[C@@H](CCl)O

IUPAC InChI

InChI=1S/C27H37ClN6O4/c1-18(35)32-22(15-19-9-4-2-5-10-19)25(37)34-23(16-20-11-6-3-7-12-20)26(38)33-21(24(36)17-28)13-8-14-31-27(29)30/h2-7,9-12,21-24,36H,8,13-17H2,1H3,(H,32,35)(H,33,38)(H,34,37)(H4,29,30,31)/p+1/t21-,22+,23-,24+/m0/s1

IUPAC InChI key

SPENPXIFXGPVHG-UARRHKHWSA-O
0Z7

wwPDB Information

Atom count

76 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-04-10

Last modified at

2015-12-24

Status

Released

Obsoleted

Not Assigned