Chemical Components in the PDB

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QHP : Summary

Code

QHP

One-letter code

X

Molecule name

(R)-2-(3-([1,1'-Biphenyl]-4-carbonyl)-3-(4-methylbenzyl)ureido)-3-(((3R,5R,7R)-adamantan-1-ylmethyl)sulfonyl)propanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{([1,1'-biphenyl]-4-carbonyl)[(4-methylphenyl)methyl]carbamoyl}-3-({[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]decan-1-yl]methyl}sulfonyl)-L-alanine
OpenEye OEToolkits 2.0.7 (2~{R})-3-(1-adamantylmethylsulfonyl)-2-[[(4-methylphenyl)methyl-(4-phenylphenyl)carbonyl-carbamoyl]amino]propanoic acid

Formula

C36 H40 N2 O6 S

Formal charge

0

Molecular weight

628.778 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c6ccc(c5ccc(C(N(C(=O)NC(CS(CC23CC1CC(CC(C1)C2)C3)(=O)=O)C(O)=O)Cc4ccc(C)cc4)=O)cc5)cc6
SMILES CACTVS 3.385 Cc1ccc(CN(C(=O)N[CH](C[S](=O)(=O)CC23CC4CC(CC(C4)C2)C3)C(O)=O)C(=O)c5ccc(cc5)c6ccccc6)cc1
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1)CN(C(=O)c2ccc(cc2)c3ccccc3)C(=O)NC(CS(=O)(=O)CC45CC6CC(C4)CC(C6)C5)C(=O)O
Canonical SMILES CACTVS 3.385 Cc1ccc(CN(C(=O)N[C@@H](C[S](=O)(=O)CC23CC4CC(CC(C4)C2)C3)C(O)=O)C(=O)c5ccc(cc5)c6ccccc6)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1)CN(C(=O)c2ccc(cc2)c3ccccc3)C(=O)N[C@@H](CS(=O)(=O)CC45CC6CC(C4)CC(C6)C5)C(=O)O

IUPAC InChI

InChI=1S/C36H40N2O6S/c1-24-7-9-25(10-8-24)21-38(33(39)31-13-11-30(12-14-31)29-5-3-2-4-6-29)35(42)37-32(34(40)41)22-45(43,44)23-36-18-26-15-27(19-36)17-28(16-26)20-36/h2-14,26-28,32H,15-23H2,1H3,(H,37,42)(H,40,41)/t26-,27+,28-,32-,36-/m0/s1

IUPAC InChI key

OTELSGJQZGOPCK-MGSXHQMGSA-N
QHP

wwPDB Information

Atom count

85 (45 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-11-04

Last modified at

2021-04-30

Status

Released

Obsoleted

Not Assigned