Chemical Components in the PDB

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YHB : Summary

Code

YHB

One-letter code

X

Molecule name

N-(2-{4-[(6M)-3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl}pyridine-4-carbonyl)-3-methyl-L-valyl-(4R)-4-hydroxy-N-{(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl}-L-prolinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(2-{4-[(6M)-3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl}pyridine-4-carbonyl)-3-methyl-L-valyl-(4R)-4-hydroxy-N-{(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl}-L-prolinamide
OpenEye OEToolkits 2.0.7 2-[4-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-~{N}-[(2~{S})-3,3-dimethyl-1-[(2~{S},4~{R})-2-[[(1~{S})-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]pyridine-4-carboxamide

Formula

C43 H50 N10 O5 S

Formal charge

0

Molecular weight

818.986 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cc1ncsc1c1ccc(cc1)C(C)NC(=O)C1CC(O)CN1C(=O)C(NC(=O)c1ccnc(c1)N1CCN(CC1)c1cc(nnc1N)c1ccccc1O)C(C)(C)C
SMILES CACTVS 3.385 C[CH](NC(=O)[CH]1C[CH](O)CN1C(=O)[CH](NC(=O)c2ccnc(c2)N3CCN(CC3)c4cc(nnc4N)c5ccccc5O)C(C)(C)C)c6ccc(cc6)c7scnc7C
SMILES OpenEye OEToolkits 2.0.7 Cc1c(scn1)c2ccc(cc2)C(C)NC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)c4ccnc(c4)N5CCN(CC5)c6cc(nnc6N)c7ccccc7O)O
Canonical SMILES CACTVS 3.385 C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)c2ccnc(c2)N3CCN(CC3)c4cc(nnc4N)c5ccccc5O)C(C)(C)C)c6ccc(cc6)c7scnc7C
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(scn1)c2ccc(cc2)[C@H](C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)c4ccnc(c4)N5CCN(CC5)c6cc(nnc6N)c7ccccc7O)O

IUPAC InChI

InChI=1S/C43H50N10O5S/c1-25(27-10-12-28(13-11-27)37-26(2)46-24-59-37)47-41(57)34-21-30(54)23-53(34)42(58)38(43(3,4)5)48-40(56)29-14-15-45-36(20-29)52-18-16-51(17-19-52)33-22-32(49-50-39(33)44)31-8-6-7-9-35(31)55/h6-15,20,22,24-25,30,34,38,54-55H,16-19,21,23H2,1-5H3,(H2,44,50)(H,47,57)(H,48,56)/t25-,30+,34-,38+/m0/s1

IUPAC InChI key

UTVJRQFHWBOCCR-IKYVMSNGSA-N
YHB

wwPDB Information

Atom count

109 (59 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-02-03

Last modified at

2023-07-21

Status

Released

Obsoleted

Not Assigned