Chemical Components in the PDB

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YRB : Summary

Code

YRB

One-letter code

X

Molecule name

(3R,6R,9S,12S,15S,18S,20R,24aR)-6-[(2S)-butan-2-yl]-3,12-bis[(1R)-1-hydroxy-2-methylpropyl]-8,9,11,17,18-pentamethyl-15-[(2S)-2-methylbutyl]hexadecahydropyrido[1,2-a][1,4,7,10,13,16,19]heptaazacyclohenicosine-1,4,7,10,13,16,19(21H)-heptone

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R,6R,9S,12S,15S,18S,20R,24aR)-6-[(2S)-butan-2-yl]-3,12-bis[(1R)-1-hydroxy-2-methylpropyl]-8,9,11,17,18-pentamethyl-15-[(2S)-2-methylbutyl]hexadecahydropyrido[1,2-a][1,4,7,10,13,16,19]heptaazacyclohenicosine-1,4,7,10,13,16,19(21H)-heptone
OpenEye OEToolkits 2.0.7 (3~{S},6~{S},9~{S},12~{S},15~{R},18~{R},21~{R})-15-[(2~{S})-butan-2-yl]-3,4,10,12,13-pentamethyl-6-[(2~{S})-2-methylbutyl]-9,18-bis[(1~{R})-2-methyl-1-oxidanyl-propyl]-1,4,7,10,13,16,19-heptazabicyclo[19.4.0]pentacosane-2,5,8,11,14,17,20-heptone

Formula

C40 H71 N7 O9

Formal charge

0

Molecular weight

794.033 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)C(O)C1C(=O)NC(CC(C)CC)C(=O)N(C)C(C)C(=O)N2CCCCC2C(=O)NC(C(O)C(C)C)C(=O)NC(C(C)CC)C(=O)N(C)C(C)C(=O)N1C
SMILES CACTVS 3.385 CC[CH](C)C[CH]1NC(=O)[CH]([CH](O)C(C)C)N(C)C(=O)[CH](C)N(C)C(=O)[CH](NC(=O)[CH](NC(=O)[CH]2CCCCN2C(=O)[CH](C)N(C)C1=O)[CH](O)C(C)C)[CH](C)CC
SMILES OpenEye OEToolkits 2.0.7 CCC(C)CC1C(=O)N(C(C(=O)N2CCCCC2C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)C)O)C)C)C)C(C)CC)C(C(C)C)O)C)C
Canonical SMILES CACTVS 3.385 CC[C@H](C)C[C@@H]1NC(=O)[C@H]([C@H](O)C(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H]2CCCCN2C(=O)[C@H](C)N(C)C1=O)[C@H](O)C(C)C)[C@@H](C)CC
Canonical SMILES OpenEye OEToolkits 2.0.7 CC[C@H](C)C[C@H]1C(=O)N([C@H](C(=O)N2CCCC[C@@H]2C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H](C(C)C)O)C)C)C)[C@@H](C)CC)[C@@H](C(C)C)O)C)C

IUPAC InChI

InChI=1S/C40H71N7O9/c1-14-23(7)20-27-39(55)44(11)26(10)38(54)47-19-17-16-18-28(47)34(50)43-30(32(48)21(3)4)35(51)42-29(24(8)15-2)40(56)45(12)25(9)37(53)46(13)31(36(52)41-27)33(49)22(5)6/h21-33,48-49H,14-20H2,1-13H3,(H,41,52)(H,42,51)(H,43,50)/t23-,24-,25-,26-,27-,28+,29+,30+,31-,32+,33+/m0/s1

IUPAC InChI key

XAVQUYSPPUHEAK-ASAMJPPOSA-N
YRB

wwPDB Information

Atom count

127 (56 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-02-16

Last modified at

2023-04-14

Status

Released

Obsoleted

Not Assigned