Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

SH0 : Summary

Code

SH0

One-letter code

X

Molecule name

3,3',3'',3'''-[(1R,2S,3S,4S,7S,8S,11S,12S,13S,16S,19S)-3,8,13,17-tetrakis(carboxylatomethyl)-8,13-dimethyl-1,2,3,4,7,8,11,12,13,16,19,20,22,24-tetradecahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoate

Synonyms

Sirohydrochlorin

Systematic names

ProgramVersionName
ACDLabs 12.01 3,3',3'',3'''-[(1R,2S,3S,7S,8S,11S,12S,13S,19S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-1,2,3,7,8,11,12,13,19,20-decahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid
OpenEye OEToolkits 1.7.6 3-[(1R,2S,3S,5Z,7S,8S,9Z,12S,13S,14Z,19S)-3,8,13,17-tetrakis(2-hydroxy-2-oxoethyl)-7,12,18-tris(3-hydroxy-3-oxopropyl)-8,13-dimethyl-1,2,3,7,11,12,19,20,22,23-decahydroporphyrin-2-yl]propanoic acid

Formula

C42 H52 N4 O16

Formal charge

0

Molecular weight

868.879 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CCC1=C(C2=NC1CC5N=C(C=C4NC(=CC3NC(=C2)C(C)(C3CCC(=O)O)CC(=O)O)C(CC(=O)O)(C)C4CCC(=O)O)C(CC(=O)O)C5CCC(=O)O)CC(=O)O
SMILES CACTVS 3.385 C[C]1(CC(O)=O)[CH](CCC(O)=O)[CH]2NC1=CC3=N[CH](C[CH]4N=C(C=C5NC(=C2)[C](C)(CC(O)=O)[CH]5CCC(O)=O)[CH](CC(O)=O)[CH]4CCC(O)=O)C(=C3CC(O)=O)CCC(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC1(C(C2C=C3C(C(C(=CC4=NC(CC5C(=C(C(=N5)C=C1N2)CC(=O)O)CCC(=O)O)C(C4CC(=O)O)CCC(=O)O)N3)CCC(=O)O)(C)CC(=O)O)CCC(=O)O)CC(=O)O
Canonical SMILES CACTVS 3.385 C[C@]/1(CC(O)=O)[C@H](CCC(O)=O)[C@@H]\2NC/1=C/C3=N[C@@H](C[C@H]4N=C(/C=C/5NC(=C\2)\[C@@](C)(CC(O)=O)[C@@H]/5CCC(O)=O)[C@@H](CC(O)=O)[C@@H]4CCC(O)=O)C(=C3CC(O)=O)CCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@]\1([C@@H](C2/C=C\3/[C@@]([C@@H](/C(=C/C4=N[C@H](C[C@H]5C(=C(C(=N5)/C=C1\N2)CC(=O)O)CCC(=O)O)[C@H]([C@@H]4CC(=O)O)CCC(=O)O)/N3)CCC(=O)O)(C)CC(=O)O)CCC(=O)O)CC(=O)O

IUPAC InChI

InChI=1S/C42H52N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h14-16,19,21,23-26,30,45-46H,3-13,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b29-14-,31-15-,32-16-/t19-,21-,23+,24+,25+,26-,30+,41-,42-/m0/s1

IUPAC InChI key

PTDGOSZHGZMQAZ-IIRIWOCESA-N
SH0

wwPDB Information

Atom count

114 (62 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-07-09

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned