Chemical Components in the PDB

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B6Y : Summary

Code

B6Y

One-letter code

X

Molecule name

(1R,2S)-2-{[N-({[1-(tert-butoxycarbonyl)-4-ethylpiperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

Synonyms

bound form

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R,2S)-2-{[N-({[1-(tert-butoxycarbonyl)-4-ethylpiperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
OpenEye OEToolkits 2.0.6 (1~{R},2~{S})-2-[[(2~{S})-2-[[4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonylamino]-4-methyl-pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid

Formula

C26 H46 N4 O10 S

Formal charge

0

Molecular weight

606.729 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(=O)(NC(C(=O)NC(CC1CCNC1=O)C(S(=O)(=O)O)O)CC(C)C)OC2(CCN(CC2)C(=O)OC(C)(C)C)CC
SMILES CACTVS 3.385 CCC1(CCN(CC1)C(=O)OC(C)(C)C)OC(=O)N[CH](CC(C)C)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=O)=O
SMILES OpenEye OEToolkits 2.0.6 CCC1(CCN(CC1)C(=O)OC(C)(C)C)OC(=O)NC(CC(C)C)C(=O)NC(CC2CCNC2=O)C(O)S(=O)(=O)O
Canonical SMILES CACTVS 3.385 CCC1(CCN(CC1)C(=O)OC(C)(C)C)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)[S](O)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CCC1(CCN(CC1)C(=O)OC(C)(C)C)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)S(=O)(=O)O

IUPAC InChI

InChI=1S/C26H46N4O10S/c1-7-26(9-12-30(13-10-26)24(35)40-25(4,5)6)39-23(34)29-18(14-16(2)3)21(32)28-19(22(33)41(36,37)38)15-17-8-11-27-20(17)31/h16-19,22,33H,7-15H2,1-6H3,(H,27,31)(H,28,32)(H,29,34)(H,36,37,38)/t17-,18-,19-,22+/m0/s1

IUPAC InChI key

XQPCHNVZRFSEQT-ZVVDCOBXSA-N
B6Y

wwPDB Information

Atom count

87 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-08-02

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned